metal-organic compounds
Dichloridobis{1-[(2-methylbenzimidazol-1-yl-κN3)methyl]benzotriazole}zinc
aDepartment of Chemistry, Henan Institute of Education, Zhengzhou 450046, People's Republic of China, bIsotope Institute of Henan Acacemy of Sciences, Zhengzhou 450052, People's Republic of China, cHenan Engineering Research Center For Electron Beam Application, Zhengzhou 450052, People's Republic of China, dZhengzhou Huitong Advertisement Material Co., Ltd, Zhengzhou 50064, People's Republic of China, and eLight Industry Mechanical Institute of Henan Province, Luoyang 471099, People's Republic of China
*Correspondence e-mail: htlianqingsong@126.com
The title mononuclear ZnII complex, [ZnCl2(C15H13N5)2], is isotypic with the previously reported HgII complex. The ZnII atom is located on a twofold rotation axis and has a distorted tetrahedral environment of two Cl atoms and two N atoms from two heterocyclic ligands. In the crystal, complex molecules are extended by intermolecular π–π interactions [centroid–centroid distance = 3.792 (2) Å] into a three-dimensional supramolecular network.
Related literature
For background information on complexes constructed from N-heterocyclic ligands, see: Liu et al. (2012); Bondar et al. (2012); Shao et al. (2008); Su et al. (2003). For the isotypic HgII complex, see: Wu et al. (2009).
Experimental
Crystal data
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Data collection: CrystalClear (Rigaku/MSC, 2006); cell CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXS97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL.
Supporting information
10.1107/S160053681203526X/rk2368sup1.cif
contains datablocks global, I. DOI:Structure factors: contains datablock I. DOI: 10.1107/S160053681203526X/rk2368Isup2.hkl
Synthesis of ZnCl2(C15H13N5)2: a methanol solution (4 ml) of ligand 1-(2-methyl-benzoimidazol-3-yl-methyl)-benzotriazole (26.3 mg, 0.1 mmol) was added dropwise to the methanol solution (5 ml) of ZnCl2 (13.6 mg, 0.1 mmol) to give a clear solution. After one week, colorless needle crystals were obtained by slow evaporation of the solvents at room temperature.
The H atoms were generated geometrically and refined as riding atoms, with C–H = 0.93Å for aromatic H, C–H = 0.97Å for methylene H and C–H = 0.96Å for methyl H. The Uiso(H) = xUeq(C), where x = 1.5 for methyl H and x = 1.2 for all other H atoms.
Data collection: CrystalClear (Rigaku/MSC, 2006); cell
CrystalClear (Rigaku/MSC, 2006); data reduction: CrystalClear (Rigaku/MSC, 2006); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXS97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).[ZnCl2(C15H13N5)2] | F(000) = 1360 |
Mr = 662.90 | Dx = 1.527 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -C 2yc | Cell parameters from 3926 reflections |
a = 15.721 (4) Å | θ = 2.1–27.9° |
b = 12.617 (4) Å | µ = 1.08 mm−1 |
c = 14.728 (3) Å | T = 295 K |
β = 99.13 (3)° | Needle, colourless |
V = 2884.3 (13) Å3 | 0.22 × 0.20 × 0.20 mm |
Z = 4 |
Rigaku Saturn CCD diffractometer | 3423 independent reflections |
Radiation source: fine-focus sealed tube | 2977 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.041 |
Detector resolution: 28.5714 pixels mm-1 | θmax = 27.9°, θmin = 2.4° |
ω scans | h = −20→20 |
Absorption correction: multi-scan (CrystalClear; Rigaku/MSC, 2006) | k = −16→16 |
Tmin = 0.797, Tmax = 0.813 | l = −19→19 |
17560 measured reflections |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.050 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.137 | H-atom parameters constrained |
S = 1.07 | w = 1/[σ2(Fo2) + (0.0749P)2 + 0.7625P] where P = (Fo2 + 2Fc2)/3 |
3423 reflections | (Δ/σ)max < 0.001 |
196 parameters | Δρmax = 0.25 e Å−3 |
0 restraints | Δρmin = −0.30 e Å−3 |
[ZnCl2(C15H13N5)2] | V = 2884.3 (13) Å3 |
Mr = 662.90 | Z = 4 |
Monoclinic, C2/c | Mo Kα radiation |
a = 15.721 (4) Å | µ = 1.08 mm−1 |
b = 12.617 (4) Å | T = 295 K |
c = 14.728 (3) Å | 0.22 × 0.20 × 0.20 mm |
β = 99.13 (3)° |
Rigaku Saturn CCD diffractometer | 3423 independent reflections |
Absorption correction: multi-scan (CrystalClear; Rigaku/MSC, 2006) | 2977 reflections with I > 2σ(I) |
Tmin = 0.797, Tmax = 0.813 | Rint = 0.041 |
17560 measured reflections |
R[F2 > 2σ(F2)] = 0.050 | 0 restraints |
wR(F2) = 0.137 | H-atom parameters constrained |
S = 1.07 | Δρmax = 0.25 e Å−3 |
3423 reflections | Δρmin = −0.30 e Å−3 |
196 parameters |
Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | ||
Zn1 | 0.0000 | 0.58999 (3) | 0.2500 | 0.04555 (17) | |
N1 | 0.02430 (13) | 0.48160 (16) | 0.15242 (14) | 0.0412 (5) | |
N2 | 0.08873 (13) | 0.35668 (17) | 0.08201 (15) | 0.0421 (5) | |
N3 | 0.14451 (15) | 0.18031 (19) | 0.08324 (15) | 0.0489 (5) | |
N4 | 0.14628 (19) | 0.1031 (2) | 0.01911 (17) | 0.0623 (7) | |
N5 | 0.13466 (19) | 0.0122 (2) | 0.05545 (18) | 0.0653 (7) | |
C1 | −0.03854 (16) | 0.42678 (18) | 0.09166 (16) | 0.0379 (5) | |
C2 | −0.12745 (17) | 0.4407 (2) | 0.07150 (18) | 0.0472 (6) | |
H2 | −0.1550 | 0.4934 | 0.1000 | 0.057* | |
C3 | −0.17295 (18) | 0.3735 (3) | 0.0079 (2) | 0.0525 (7) | |
H3 | −0.2325 | 0.3805 | −0.0062 | 0.063* | |
C4 | −0.13169 (19) | 0.2953 (2) | −0.0360 (2) | 0.0567 (7) | |
H4 | −0.1646 | 0.2515 | −0.0787 | 0.068* | |
C5 | −0.04384 (19) | 0.2807 (2) | −0.01797 (18) | 0.0493 (6) | |
H5 | −0.0163 | 0.2288 | −0.0475 | 0.059* | |
C6 | 0.00111 (16) | 0.34824 (19) | 0.04711 (16) | 0.0387 (5) | |
C7 | 0.09879 (16) | 0.4373 (2) | 0.14406 (17) | 0.0417 (6) | |
C8 | 0.18438 (18) | 0.4695 (3) | 0.1936 (2) | 0.0620 (8) | |
H8A | 0.1787 | 0.5340 | 0.2268 | 0.093* | |
H8B | 0.2230 | 0.4808 | 0.1502 | 0.093* | |
H8C | 0.2068 | 0.4147 | 0.2360 | 0.093* | |
C9 | 0.15636 (18) | 0.2894 (2) | 0.0572 (2) | 0.0509 (7) | |
H9A | 0.1560 | 0.2934 | −0.0086 | 0.061* | |
H9B | 0.2119 | 0.3146 | 0.0878 | 0.061* | |
C10 | 0.13101 (16) | 0.1366 (2) | 0.16454 (17) | 0.0454 (6) | |
C11 | 0.1241 (2) | 0.1776 (3) | 0.25161 (19) | 0.0562 (7) | |
H11 | 0.1292 | 0.2497 | 0.2644 | 0.067* | |
C12 | 0.1096 (2) | 0.1053 (3) | 0.3164 (2) | 0.0637 (9) | |
H12 | 0.1046 | 0.1293 | 0.3750 | 0.076* | |
C13 | 0.10205 (19) | −0.0044 (3) | 0.2980 (2) | 0.0668 (9) | |
H13 | 0.0923 | −0.0508 | 0.3444 | 0.080* | |
C14 | 0.1089 (2) | −0.0433 (3) | 0.2129 (2) | 0.0633 (8) | |
H14 | 0.1034 | −0.1154 | 0.2002 | 0.076* | |
C15 | 0.12426 (18) | 0.0289 (2) | 0.14573 (19) | 0.0512 (7) | |
Cl1 | −0.11365 (6) | 0.69095 (6) | 0.19298 (5) | 0.0643 (3) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1 | 0.0627 (3) | 0.0303 (2) | 0.0417 (3) | 0.000 | 0.0021 (2) | 0.000 |
N1 | 0.0454 (11) | 0.0342 (10) | 0.0424 (11) | −0.0021 (9) | 0.0020 (9) | −0.0038 (9) |
N2 | 0.0410 (11) | 0.0413 (11) | 0.0447 (12) | 0.0035 (9) | 0.0089 (9) | −0.0003 (9) |
N3 | 0.0578 (14) | 0.0496 (13) | 0.0404 (12) | 0.0149 (11) | 0.0118 (10) | −0.0014 (10) |
N4 | 0.0825 (19) | 0.0610 (16) | 0.0442 (13) | 0.0202 (14) | 0.0125 (13) | −0.0077 (11) |
N5 | 0.0884 (19) | 0.0519 (15) | 0.0553 (15) | 0.0168 (14) | 0.0102 (13) | −0.0051 (12) |
C1 | 0.0421 (13) | 0.0353 (11) | 0.0356 (12) | −0.0016 (10) | 0.0043 (10) | 0.0002 (9) |
C2 | 0.0445 (14) | 0.0487 (14) | 0.0481 (15) | 0.0018 (11) | 0.0065 (11) | −0.0033 (12) |
C3 | 0.0403 (14) | 0.0606 (17) | 0.0552 (16) | −0.0069 (13) | 0.0038 (12) | −0.0026 (14) |
C4 | 0.0582 (18) | 0.0581 (17) | 0.0518 (16) | −0.0180 (14) | 0.0024 (13) | −0.0129 (13) |
C5 | 0.0578 (17) | 0.0447 (14) | 0.0461 (14) | −0.0049 (12) | 0.0108 (12) | −0.0100 (11) |
C6 | 0.0444 (13) | 0.0355 (12) | 0.0367 (12) | −0.0022 (10) | 0.0078 (10) | 0.0021 (9) |
C7 | 0.0410 (13) | 0.0404 (13) | 0.0427 (13) | −0.0014 (10) | 0.0039 (10) | 0.0008 (11) |
C8 | 0.0474 (16) | 0.070 (2) | 0.0648 (19) | −0.0058 (14) | −0.0036 (14) | −0.0091 (16) |
C9 | 0.0498 (15) | 0.0562 (16) | 0.0497 (15) | 0.0084 (13) | 0.0172 (12) | 0.0017 (13) |
C10 | 0.0432 (13) | 0.0531 (15) | 0.0397 (13) | 0.0127 (12) | 0.0062 (11) | 0.0013 (11) |
C11 | 0.0612 (18) | 0.0644 (18) | 0.0431 (15) | 0.0068 (14) | 0.0089 (13) | −0.0028 (13) |
C12 | 0.0542 (17) | 0.098 (3) | 0.0389 (15) | 0.0078 (17) | 0.0077 (13) | 0.0052 (16) |
C13 | 0.0517 (17) | 0.084 (2) | 0.063 (2) | 0.0022 (16) | 0.0031 (14) | 0.0250 (18) |
C14 | 0.0589 (18) | 0.0569 (18) | 0.071 (2) | 0.0042 (15) | 0.0001 (15) | 0.0115 (16) |
C15 | 0.0485 (15) | 0.0522 (16) | 0.0514 (15) | 0.0120 (12) | 0.0033 (12) | 0.0016 (13) |
Cl1 | 0.0925 (6) | 0.0456 (4) | 0.0524 (4) | 0.0254 (4) | 0.0040 (4) | 0.0033 (3) |
Zn1—N1i | 2.063 (2) | C4—C5 | 1.377 (4) |
Zn1—N1 | 2.063 (2) | C4—H4 | 0.9300 |
Zn1—Cl1i | 2.2458 (9) | C5—C6 | 1.389 (3) |
Zn1—Cl1 | 2.2458 (9) | C5—H5 | 0.9300 |
N1—C7 | 1.321 (3) | C7—C8 | 1.482 (4) |
N1—C1 | 1.405 (3) | C8—H8A | 0.9600 |
N2—C7 | 1.359 (3) | C8—H8B | 0.9600 |
N2—C6 | 1.396 (3) | C8—H8C | 0.9600 |
N2—C9 | 1.451 (3) | C9—H9A | 0.9700 |
N3—N4 | 1.360 (3) | C9—H9B | 0.9700 |
N3—C10 | 1.365 (3) | C10—C15 | 1.388 (4) |
N3—C9 | 1.449 (3) | C10—C11 | 1.403 (4) |
N4—N5 | 1.290 (4) | C11—C12 | 1.366 (4) |
N5—C15 | 1.381 (4) | C11—H11 | 0.9300 |
C1—C6 | 1.390 (3) | C12—C13 | 1.412 (5) |
C1—C2 | 1.393 (4) | C12—H12 | 0.9300 |
C2—C3 | 1.376 (4) | C13—C14 | 1.366 (5) |
C2—H2 | 0.9300 | C13—H13 | 0.9300 |
C3—C4 | 1.395 (4) | C14—C15 | 1.395 (4) |
C3—H3 | 0.9300 | C14—H14 | 0.9300 |
N1i—Zn1—N1 | 96.95 (12) | C1—C6—N2 | 105.2 (2) |
N1i—Zn1—Cl1i | 109.86 (6) | N1—C7—N2 | 111.7 (2) |
N1—Zn1—Cl1i | 114.34 (6) | N1—C7—C8 | 125.9 (2) |
N1i—Zn1—Cl1 | 114.34 (6) | N2—C7—C8 | 122.4 (2) |
N1—Zn1—Cl1 | 109.86 (6) | C7—C8—H8A | 109.5 |
Cl1i—Zn1—Cl1 | 110.89 (5) | C7—C8—H8B | 109.5 |
C7—N1—C1 | 106.0 (2) | H8A—C8—H8B | 109.5 |
C7—N1—Zn1 | 127.62 (17) | C7—C8—H8C | 109.5 |
C1—N1—Zn1 | 125.50 (16) | H8A—C8—H8C | 109.5 |
C7—N2—C6 | 107.9 (2) | H8B—C8—H8C | 109.5 |
C7—N2—C9 | 126.5 (2) | N3—C9—N2 | 111.0 (2) |
C6—N2—C9 | 125.6 (2) | N3—C9—H9A | 109.4 |
N4—N3—C10 | 110.1 (2) | N2—C9—H9A | 109.4 |
N4—N3—C9 | 118.6 (2) | N3—C9—H9B | 109.4 |
C10—N3—C9 | 131.3 (2) | N2—C9—H9B | 109.4 |
N5—N4—N3 | 109.2 (2) | H9A—C9—H9B | 108.0 |
N4—N5—C15 | 108.1 (2) | N3—C10—C15 | 103.8 (2) |
C6—C1—C2 | 119.9 (2) | N3—C10—C11 | 134.3 (3) |
C6—C1—N1 | 109.2 (2) | C15—C10—C11 | 121.9 (3) |
C2—C1—N1 | 130.8 (2) | C12—C11—C10 | 116.0 (3) |
C3—C2—C1 | 117.6 (3) | C12—C11—H11 | 122.0 |
C3—C2—H2 | 121.2 | C10—C11—H11 | 122.0 |
C1—C2—H2 | 121.2 | C11—C12—C13 | 122.7 (3) |
C2—C3—C4 | 121.4 (3) | C11—C12—H12 | 118.7 |
C2—C3—H3 | 119.3 | C13—C12—H12 | 118.7 |
C4—C3—H3 | 119.3 | C14—C13—C12 | 120.7 (3) |
C5—C4—C3 | 122.1 (3) | C14—C13—H13 | 119.6 |
C5—C4—H4 | 119.0 | C12—C13—H13 | 119.6 |
C3—C4—H4 | 119.0 | C13—C14—C15 | 117.7 (3) |
C4—C5—C6 | 115.8 (3) | C13—C14—H14 | 121.2 |
C4—C5—H5 | 122.1 | C15—C14—H14 | 121.2 |
C6—C5—H5 | 122.1 | N5—C15—C10 | 108.9 (2) |
C5—C6—C1 | 123.1 (2) | N5—C15—C14 | 130.1 (3) |
C5—C6—N2 | 131.7 (2) | C10—C15—C14 | 121.0 (3) |
N1i—Zn1—N1—C7 | −88.2 (2) | Zn1—N1—C7—N2 | 169.67 (16) |
Cl1i—Zn1—N1—C7 | 27.3 (2) | C1—N1—C7—C8 | 178.9 (3) |
Cl1—Zn1—N1—C7 | 152.8 (2) | Zn1—N1—C7—C8 | −11.2 (4) |
N1i—Zn1—N1—C1 | 79.87 (19) | C6—N2—C7—N1 | 0.2 (3) |
Cl1i—Zn1—N1—C1 | −164.61 (17) | C9—N2—C7—N1 | −178.6 (2) |
Cl1—Zn1—N1—C1 | −39.2 (2) | C6—N2—C7—C8 | −179.0 (3) |
C10—N3—N4—N5 | −0.1 (3) | C9—N2—C7—C8 | 2.2 (4) |
C9—N3—N4—N5 | 180.0 (3) | N4—N3—C9—N2 | 129.2 (3) |
N3—N4—N5—C15 | 0.4 (4) | C10—N3—C9—N2 | −50.8 (4) |
C7—N1—C1—C6 | 0.1 (3) | C7—N2—C9—N3 | 115.7 (3) |
Zn1—N1—C1—C6 | −170.04 (15) | C6—N2—C9—N3 | −62.9 (3) |
C7—N1—C1—C2 | −179.1 (3) | N4—N3—C10—C15 | −0.3 (3) |
Zn1—N1—C1—C2 | 10.7 (4) | C9—N3—C10—C15 | 179.7 (3) |
C6—C1—C2—C3 | 0.9 (4) | N4—N3—C10—C11 | 179.5 (3) |
N1—C1—C2—C3 | −179.9 (3) | C9—N3—C10—C11 | −0.6 (5) |
C1—C2—C3—C4 | −0.9 (4) | N3—C10—C11—C12 | 179.7 (3) |
C2—C3—C4—C5 | 0.2 (5) | C15—C10—C11—C12 | −0.6 (4) |
C3—C4—C5—C6 | 0.5 (4) | C10—C11—C12—C13 | 0.1 (4) |
C4—C5—C6—C1 | −0.5 (4) | C11—C12—C13—C14 | −0.2 (5) |
C4—C5—C6—N2 | −179.9 (3) | C12—C13—C14—C15 | 0.6 (4) |
C2—C1—C6—C5 | −0.2 (4) | N4—N5—C15—C10 | −0.6 (3) |
N1—C1—C6—C5 | −179.5 (2) | N4—N5—C15—C14 | 179.0 (3) |
C2—C1—C6—N2 | 179.4 (2) | N3—C10—C15—N5 | 0.6 (3) |
N1—C1—C6—N2 | 0.0 (3) | C11—C10—C15—N5 | −179.3 (3) |
C7—N2—C6—C5 | 179.3 (3) | N3—C10—C15—C14 | −179.1 (3) |
C9—N2—C6—C5 | −1.8 (4) | C11—C10—C15—C14 | 1.1 (4) |
C7—N2—C6—C1 | −0.1 (3) | C13—C14—C15—N5 | 179.4 (3) |
C9—N2—C6—C1 | 178.7 (2) | C13—C14—C15—C10 | −1.0 (4) |
C1—N1—C7—N2 | −0.2 (3) |
Symmetry code: (i) −x, y, −z+1/2. |
Experimental details
Crystal data | |
Chemical formula | [ZnCl2(C15H13N5)2] |
Mr | 662.90 |
Crystal system, space group | Monoclinic, C2/c |
Temperature (K) | 295 |
a, b, c (Å) | 15.721 (4), 12.617 (4), 14.728 (3) |
β (°) | 99.13 (3) |
V (Å3) | 2884.3 (13) |
Z | 4 |
Radiation type | Mo Kα |
µ (mm−1) | 1.08 |
Crystal size (mm) | 0.22 × 0.20 × 0.20 |
Data collection | |
Diffractometer | Rigaku Saturn CCD diffractometer |
Absorption correction | Multi-scan (CrystalClear; Rigaku/MSC, 2006) |
Tmin, Tmax | 0.797, 0.813 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 17560, 3423, 2977 |
Rint | 0.041 |
(sin θ/λ)max (Å−1) | 0.658 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.050, 0.137, 1.07 |
No. of reflections | 3423 |
No. of parameters | 196 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.25, −0.30 |
Computer programs: CrystalClear (Rigaku/MSC, 2006), SHELXS97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008).
Acknowledgements
We gratefully acknowledge financial support by Henan Institute of Education.
References
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Multidentate organic ligands have received extensive attention in supramolecular chemistry due to their abilities in constructing novel architectures with interesting properties (Liu et al., 2012; Bondar et al., 2012). Among them, the ligands bearing benzotriazole or benzimidazole groups are good candidates because of their various coordiantion modes and biological activities (Shao et al., 2008; Su et al., 2003). The 1-(2-methylbenzoimidazol-3-yl-methyl)-benzotriazole, simultaneously has the benzotriazole group and the benzoimidazole group, which can be an excellent ligand to form new structures. In this work, we selected this ligand as linker to self-assemble with ZnCl2 and obtained the title mononuclear complex, ZnCl2(C15H13N5)2, which is isostructural with the previously reported HgII complex (Wu et al., 2009). The Zn atom placed on twofold axis. As shown in Fig. 1, the ZnII is in a distorted tetrahedral geometry and coordinated by two Cl atoms and two N atoms from two 1-(2-methylbenzimidazol-1-yl-methyl)benzotriazole ligands. Because the 2-position substituent methyl of benzimidazole ring is an electrondonating group, the N atom of benzimidazole ring has higher electron density than others. Therefore, the N atom of benzimidazole ring is prior to coordinate with metal ions, which leads to the ligand adopting a monodentate fashion. In addition, intramolecular π–π interactions between the imidazole rings and phenyl rings of benzimidazole rings (centroid-to-centroid separation: 3.631 (19)Å), intermolecular π–π interactions between phenyl rings of benzotriazole rings (centroid-to-centroid separation: 3.792 (2)Å) consolidate the crystal packing, as depicted in Fig. 2.