
Open
access

In the title hydrated molecular salt, 2C4H8N3O+·C8H3NO62−·H2O, the dihedral angles between the benzene ring and the nitro group and the carboxylate groups are 48.0 (2), 55.3 (2) and 60.7 (2)°, respectively. In the crystal, the components are linked by N—H
O, O—H
O and C—H
O hydrogen bonds, generating a two-dimensional network parallel to (102).



Supporting information
![]() | Crystallographic Information File (CIF) https://doi.org/10.1107/S2414314616009895/sj4041sup1.cif |
![]() | Structure factor file (CIF format) https://doi.org/10.1107/S2414314616009895/sj4041Isup2.hkl |
![]() | Chemical Markup Language (CML) file https://doi.org/10.1107/S2414314616009895/sj4041Isup3.cml |
CCDC reference: 1486234
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean
(C-C) = 0.002 Å
- R factor = 0.034
- wR factor = 0.097
- Data-to-parameter ratio = 12.1
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.595 2 Report
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 3 Note PLAT005_ALERT_5_G No Embedded Refinement Details found in the CIF Please Do ! PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 6 Report PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check PLAT066_ALERT_1_G Predicted and Reported Tmin&Tmax Range Identical ? Check PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 2 Note PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 4 Note H2 O PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 3 Note PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) Still 74 % PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min) 1 Note PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF .... 1 Note PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density 6 Note
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 1 ALERT level C = Check. Ensure it is not caused by an omission or oversight 12 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check
Computing details top
Data collection: APEX2 (Bruker, 2008); cell refinement: SAINT (Bruker, 2008); data reduction: SAINT (Bruker, 2008); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: PLATON (Spek, 2009); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).
Bis(2-amino-1-methyl-4-oxo-1H-imidazol-3-ium)
3-nitrobenzene-1,2-dioate monohydrate top
Crystal data top
2C4H8N3O+·C8H3NO62−·H2O | F(000) = 952 |
Mr = 455.40 | Dx = 1.471 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 3032 reflections |
a = 7.6682 (3) Å | θ = 2.5–25.0° |
b = 16.5504 (6) Å | µ = 0.12 mm−1 |
c = 16.2358 (7) Å | T = 295 K |
β = 93.775 (1)° | Block, colourless |
V = 2056.04 (14) Å3 | 0.30 × 0.25 × 0.20 mm |
Z = 4 |
Data collection top
Bruker APEXII CCD diffractometer | 3620 independent reflections |
Radiation source: fine-focus sealed tube | 3202 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.023 |
Detector resolution: 0 pixels mm-1 | θmax = 25.0°, θmin = 2.5° |
ω and φ scans | h = −9→9 |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | k = −19→19 |
Tmin = 0.964, Tmax = 0.975 | l = −19→19 |
30566 measured reflections |
Refinement top
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)] = 0.034 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.097 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.04 | w = 1/[σ2(Fo2) + (0.0511P)2 + 0.6212P] where P = (Fo2 + 2Fc2)/3 |
3620 reflections | (Δ/σ)max < 0.001 |
299 parameters | Δρmax = 0.23 e Å−3 |
3 restraints | Δρmin = −0.19 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
O4 | 0.31739 (13) | 0.24338 (6) | 0.37689 (7) | 0.0426 (3) | |
O2 | −0.20496 (15) | 0.39851 (6) | 0.44152 (7) | 0.0468 (3) | |
O1 | −0.05094 (16) | 0.36012 (6) | 0.33692 (7) | 0.0500 (3) | |
O7 | −0.12906 (18) | −0.00022 (8) | 0.32383 (8) | 0.0623 (4) | |
O3 | 0.26695 (14) | 0.34371 (6) | 0.46389 (7) | 0.0455 (3) | |
O8 | 0.37908 (18) | −0.23485 (8) | 0.30455 (8) | 0.0650 (4) | |
N4 | 0.04747 (17) | 0.14441 (7) | 0.19650 (8) | 0.0411 (3) | |
N5 | 0.50199 (16) | −0.15212 (7) | 0.21091 (8) | 0.0382 (3) | |
H5 | 0.5431 | −0.1882 | 0.1794 | 0.046* | |
C1 | −0.09432 (17) | 0.26573 (8) | 0.44182 (8) | 0.0292 (3) | |
C5 | 0.08351 (17) | 0.15554 (8) | 0.48841 (8) | 0.0306 (3) | |
O6 | 0.36494 (17) | 0.16305 (9) | 0.54522 (9) | 0.0698 (4) | |
N1 | 0.25658 (17) | 0.12099 (8) | 0.50719 (9) | 0.0455 (3) | |
N7 | 0.43615 (16) | −0.03075 (8) | 0.25712 (7) | 0.0392 (3) | |
N2 | 0.15811 (18) | 0.06240 (8) | 0.09368 (8) | 0.0446 (3) | |
H2A | 0.1982 | 0.1028 | 0.0675 | 0.054* | |
H2B | 0.1711 | 0.0141 | 0.0755 | 0.054* | |
C6 | 0.07245 (17) | 0.23258 (7) | 0.45540 (7) | 0.0275 (3) | |
N6 | 0.59974 (16) | −0.04045 (7) | 0.13985 (8) | 0.0406 (3) | |
H6A | 0.6065 | 0.0111 | 0.1343 | 0.049* | |
H6B | 0.6479 | −0.0718 | 0.1057 | 0.049* | |
N3 | 0.01716 (15) | 0.01224 (7) | 0.20550 (7) | 0.0367 (3) | |
H3A | 0.0275 | −0.0380 | 0.1932 | 0.044* | |
O5 | 0.28472 (18) | 0.05264 (8) | 0.48399 (11) | 0.0811 (5) | |
C2 | −0.24056 (18) | 0.22093 (9) | 0.45977 (9) | 0.0357 (3) | |
H2 | −0.3512 | 0.2436 | 0.4513 | 0.043* | |
C14 | 0.07773 (18) | 0.07435 (8) | 0.16086 (8) | 0.0341 (3) | |
C4 | −0.05969 (19) | 0.11000 (8) | 0.50609 (9) | 0.0364 (3) | |
H4 | −0.0464 | 0.0584 | 0.5282 | 0.044* | |
C8 | 0.23328 (17) | 0.27727 (8) | 0.43044 (8) | 0.0314 (3) | |
C3 | −0.22333 (19) | 0.14322 (9) | 0.49004 (9) | 0.0387 (3) | |
H3 | −0.3224 | 0.1132 | 0.4997 | 0.046* | |
C7 | −0.11757 (18) | 0.34859 (8) | 0.40421 (9) | 0.0338 (3) | |
C9 | 0.3674 (2) | −0.08763 (10) | 0.31486 (9) | 0.0468 (4) | |
H9A | 0.2420 | −0.0815 | 0.3172 | 0.056* | |
H9B | 0.4229 | −0.0807 | 0.3698 | 0.056* | |
C11 | 0.51691 (17) | −0.07093 (8) | 0.19967 (8) | 0.0333 (3) | |
C10 | 0.4126 (2) | −0.16844 (10) | 0.27923 (10) | 0.0445 (4) | |
C13 | −0.0626 (2) | 0.04049 (10) | 0.27279 (9) | 0.0423 (4) | |
C15 | 0.4564 (2) | 0.05471 (10) | 0.27549 (11) | 0.0492 (4) | |
H15A | 0.5508 | 0.0621 | 0.3166 | 0.074* | |
H15B | 0.3502 | 0.0752 | 0.2958 | 0.074* | |
H15C | 0.4814 | 0.0833 | 0.2262 | 0.074* | |
C12 | −0.0482 (2) | 0.13135 (10) | 0.26946 (10) | 0.0480 (4) | |
H12A | −0.1627 | 0.1564 | 0.2638 | 0.058* | |
H12B | 0.0155 | 0.1524 | 0.3185 | 0.058* | |
C16 | 0.0946 (3) | 0.22366 (10) | 0.16828 (11) | 0.0602 (5) | |
H16A | 0.1949 | 0.2195 | 0.1361 | 0.090* | |
H16B | 0.1217 | 0.2580 | 0.2150 | 0.090* | |
H16C | −0.0013 | 0.2462 | 0.1349 | 0.090* | |
O9W | −0.3299 (2) | 0.38052 (7) | 0.59774 (8) | 0.0656 (4) | |
H9WA | −0.302 (3) | 0.3802 (13) | 0.5476 (7) | 0.090 (8)* | |
H9WB | −0.358 (3) | 0.3319 (8) | 0.6078 (13) | 0.100 (9)* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
O4 | 0.0439 (6) | 0.0355 (5) | 0.0506 (6) | −0.0020 (4) | 0.0200 (5) | −0.0028 (5) |
O2 | 0.0563 (7) | 0.0333 (6) | 0.0528 (6) | 0.0121 (5) | 0.0187 (5) | 0.0086 (5) |
O1 | 0.0735 (8) | 0.0375 (6) | 0.0411 (6) | 0.0100 (5) | 0.0192 (5) | 0.0112 (5) |
O7 | 0.0802 (9) | 0.0622 (8) | 0.0472 (7) | 0.0035 (7) | 0.0254 (6) | 0.0062 (6) |
O3 | 0.0558 (7) | 0.0379 (6) | 0.0445 (6) | −0.0188 (5) | 0.0165 (5) | −0.0095 (5) |
O8 | 0.0799 (9) | 0.0548 (8) | 0.0619 (8) | −0.0041 (6) | 0.0164 (7) | 0.0222 (6) |
N4 | 0.0553 (8) | 0.0328 (6) | 0.0353 (7) | 0.0030 (5) | 0.0038 (6) | −0.0046 (5) |
N5 | 0.0414 (7) | 0.0341 (7) | 0.0400 (7) | 0.0036 (5) | 0.0093 (5) | 0.0023 (5) |
C1 | 0.0342 (7) | 0.0271 (7) | 0.0267 (6) | 0.0014 (5) | 0.0042 (5) | 0.0002 (5) |
C5 | 0.0335 (7) | 0.0272 (7) | 0.0317 (7) | 0.0031 (5) | 0.0064 (5) | 0.0003 (5) |
O6 | 0.0455 (7) | 0.0771 (9) | 0.0840 (10) | 0.0088 (7) | −0.0164 (7) | 0.0045 (8) |
N1 | 0.0419 (7) | 0.0367 (7) | 0.0590 (8) | 0.0083 (6) | 0.0114 (6) | 0.0131 (6) |
N7 | 0.0424 (7) | 0.0408 (7) | 0.0352 (6) | 0.0059 (5) | 0.0086 (5) | −0.0018 (5) |
N2 | 0.0640 (9) | 0.0340 (7) | 0.0374 (7) | −0.0006 (6) | 0.0153 (6) | −0.0025 (5) |
C6 | 0.0337 (7) | 0.0244 (6) | 0.0247 (6) | −0.0016 (5) | 0.0049 (5) | −0.0023 (5) |
N6 | 0.0464 (7) | 0.0322 (6) | 0.0452 (7) | −0.0007 (5) | 0.0177 (6) | −0.0027 (5) |
N3 | 0.0438 (7) | 0.0333 (6) | 0.0334 (6) | 0.0011 (5) | 0.0052 (5) | −0.0034 (5) |
O5 | 0.0613 (8) | 0.0378 (7) | 0.1471 (15) | 0.0172 (6) | 0.0299 (9) | 0.0047 (8) |
C2 | 0.0308 (7) | 0.0379 (8) | 0.0388 (8) | 0.0019 (6) | 0.0050 (6) | 0.0017 (6) |
C14 | 0.0377 (7) | 0.0343 (7) | 0.0298 (7) | 0.0011 (6) | −0.0026 (6) | −0.0021 (6) |
C4 | 0.0458 (8) | 0.0231 (6) | 0.0418 (8) | −0.0001 (6) | 0.0133 (6) | 0.0031 (6) |
C8 | 0.0330 (7) | 0.0298 (7) | 0.0317 (7) | −0.0012 (5) | 0.0037 (5) | 0.0018 (5) |
C3 | 0.0374 (8) | 0.0354 (8) | 0.0445 (8) | −0.0078 (6) | 0.0130 (6) | 0.0005 (6) |
C7 | 0.0357 (7) | 0.0311 (7) | 0.0344 (7) | 0.0015 (6) | 0.0023 (6) | 0.0048 (6) |
C9 | 0.0486 (9) | 0.0593 (10) | 0.0334 (8) | 0.0110 (8) | 0.0093 (7) | 0.0081 (7) |
C11 | 0.0293 (7) | 0.0360 (7) | 0.0347 (7) | 0.0029 (5) | 0.0020 (5) | −0.0006 (6) |
C10 | 0.0438 (9) | 0.0494 (9) | 0.0404 (8) | 0.0025 (7) | 0.0039 (7) | 0.0123 (7) |
C13 | 0.0460 (8) | 0.0488 (9) | 0.0322 (8) | 0.0065 (7) | 0.0036 (6) | −0.0006 (7) |
C15 | 0.0487 (9) | 0.0476 (9) | 0.0517 (9) | 0.0067 (7) | 0.0064 (7) | −0.0135 (8) |
C12 | 0.0629 (10) | 0.0468 (9) | 0.0350 (8) | 0.0098 (8) | 0.0073 (7) | −0.0077 (7) |
C16 | 0.0952 (15) | 0.0345 (9) | 0.0512 (10) | −0.0020 (9) | 0.0069 (9) | −0.0022 (7) |
O9W | 0.1076 (11) | 0.0374 (7) | 0.0546 (8) | 0.0013 (7) | 0.0266 (8) | −0.0016 (6) |
Geometric parameters (Å, º) top
O4—C8 | 1.2491 (16) | C6—C8 | 1.5159 (18) |
O2—C7 | 1.2458 (17) | N6—C11 | 1.2970 (18) |
O1—C7 | 1.2508 (17) | N6—H6A | 0.8600 |
O7—C13 | 1.2065 (19) | N6—H6B | 0.8600 |
O3—C8 | 1.2459 (17) | N3—C14 | 1.3573 (19) |
O8—C10 | 1.2072 (19) | N3—C13 | 1.3690 (19) |
N4—C14 | 1.3232 (18) | N3—H3A | 0.8600 |
N4—C16 | 1.443 (2) | C2—C3 | 1.380 (2) |
N4—C12 | 1.450 (2) | C2—H2 | 0.9300 |
N5—C11 | 1.3617 (18) | C4—C3 | 1.379 (2) |
N5—C10 | 1.369 (2) | C4—H4 | 0.9300 |
N5—H5 | 0.8600 | C3—H3 | 0.9300 |
C1—C2 | 1.3911 (19) | C9—C10 | 1.507 (2) |
C1—C6 | 1.3957 (18) | C9—H9A | 0.9700 |
C1—C7 | 1.5070 (18) | C9—H9B | 0.9700 |
C5—C4 | 1.3775 (19) | C13—C12 | 1.509 (2) |
C5—C6 | 1.3836 (18) | C15—H15A | 0.9600 |
C5—N1 | 1.4587 (18) | C15—H15B | 0.9600 |
O6—N1 | 1.2200 (19) | C15—H15C | 0.9600 |
N1—O5 | 1.2161 (18) | C12—H12A | 0.9700 |
N7—C11 | 1.3311 (18) | C12—H12B | 0.9700 |
N7—C15 | 1.452 (2) | C16—H16A | 0.9600 |
N7—C9 | 1.452 (2) | C16—H16B | 0.9600 |
N2—C14 | 1.3028 (19) | C16—H16C | 0.9600 |
N2—H2A | 0.8600 | O9W—H9WA | 0.855 (9) |
N2—H2B | 0.8600 | O9W—H9WB | 0.852 (9) |
C14—N4—C16 | 127.06 (14) | O4—C8—C6 | 115.68 (12) |
C14—N4—C12 | 109.84 (12) | C4—C3—C2 | 120.23 (13) |
C16—N4—C12 | 123.07 (13) | C4—C3—H3 | 119.9 |
C11—N5—C10 | 110.75 (12) | C2—C3—H3 | 119.9 |
C11—N5—H5 | 124.6 | O2—C7—O1 | 125.96 (13) |
C10—N5—H5 | 124.6 | O2—C7—C1 | 117.35 (12) |
C2—C1—C6 | 120.02 (12) | O1—C7—C1 | 116.65 (12) |
C2—C1—C7 | 119.63 (12) | N7—C9—C10 | 103.02 (12) |
C6—C1—C7 | 120.29 (11) | N7—C9—H9A | 111.2 |
C4—C5—C6 | 123.75 (12) | C10—C9—H9A | 111.2 |
C4—C5—N1 | 117.95 (12) | N7—C9—H9B | 111.2 |
C6—C5—N1 | 118.29 (12) | C10—C9—H9B | 111.2 |
O5—N1—O6 | 123.96 (15) | H9A—C9—H9B | 109.1 |
O5—N1—C5 | 118.51 (14) | N6—C11—N7 | 127.13 (13) |
O6—N1—C5 | 117.52 (13) | N6—C11—N5 | 122.26 (13) |
C11—N7—C15 | 125.62 (13) | N7—C11—N5 | 110.61 (12) |
C11—N7—C9 | 109.51 (12) | O8—C10—N5 | 125.80 (16) |
C15—N7—C9 | 122.51 (13) | O8—C10—C9 | 128.18 (15) |
C14—N2—H2A | 120.0 | N5—C10—C9 | 106.03 (13) |
C14—N2—H2B | 120.0 | O7—C13—N3 | 126.04 (15) |
H2A—N2—H2B | 120.0 | O7—C13—C12 | 128.05 (14) |
C5—C6—C1 | 117.10 (12) | N3—C13—C12 | 105.90 (13) |
C5—C6—C8 | 121.54 (12) | N7—C15—H15A | 109.5 |
C1—C6—C8 | 121.27 (11) | N7—C15—H15B | 109.5 |
C11—N6—H6A | 120.0 | H15A—C15—H15B | 109.5 |
C11—N6—H6B | 120.0 | N7—C15—H15C | 109.5 |
H6A—N6—H6B | 120.0 | H15A—C15—H15C | 109.5 |
C14—N3—C13 | 110.74 (12) | H15B—C15—H15C | 109.5 |
C14—N3—H3A | 124.6 | N4—C12—C13 | 102.71 (12) |
C13—N3—H3A | 124.6 | N4—C12—H12A | 111.2 |
C3—C2—C1 | 120.78 (13) | C13—C12—H12A | 111.2 |
C3—C2—H2 | 119.6 | N4—C12—H12B | 111.2 |
C1—C2—H2 | 119.6 | C13—C12—H12B | 111.2 |
N2—C14—N4 | 127.26 (14) | H12A—C12—H12B | 109.1 |
N2—C14—N3 | 121.98 (13) | N4—C16—H16A | 109.5 |
N4—C14—N3 | 110.74 (12) | N4—C16—H16B | 109.5 |
C5—C4—C3 | 118.06 (12) | H16A—C16—H16B | 109.5 |
C5—C4—H4 | 121.0 | N4—C16—H16C | 109.5 |
C3—C4—H4 | 121.0 | H16A—C16—H16C | 109.5 |
O3—C8—O4 | 126.73 (13) | H16B—C16—H16C | 109.5 |
O3—C8—C6 | 117.58 (12) | H9WA—O9W—H9WB | 105.1 (14) |
C4—C5—N1—O5 | 49.1 (2) | C1—C6—C8—O4 | −117.14 (14) |
C6—C5—N1—O5 | −132.09 (15) | C5—C4—C3—C2 | −2.1 (2) |
C4—C5—N1—O6 | −131.17 (15) | C1—C2—C3—C4 | 2.6 (2) |
C6—C5—N1—O6 | 47.61 (19) | C2—C1—C7—O2 | 55.03 (18) |
C4—C5—C6—C1 | 1.80 (19) | C6—C1—C7—O2 | −127.68 (14) |
N1—C5—C6—C1 | −176.91 (12) | C2—C1—C7—O1 | −123.06 (15) |
C4—C5—C6—C8 | −174.78 (13) | C6—C1—C7—O1 | 54.23 (18) |
N1—C5—C6—C8 | 6.51 (19) | C11—N7—C9—C10 | −2.97 (16) |
C2—C1—C6—C5 | −1.31 (19) | C15—N7—C9—C10 | −166.41 (14) |
C7—C1—C6—C5 | −178.58 (12) | C15—N7—C11—N6 | −14.4 (2) |
C2—C1—C6—C8 | 175.28 (12) | C9—N7—C11—N6 | −177.21 (14) |
C7—C1—C6—C8 | −2.00 (18) | C15—N7—C11—N5 | 165.78 (14) |
C6—C1—C2—C3 | −0.8 (2) | C9—N7—C11—N5 | 2.98 (16) |
C7—C1—C2—C3 | 176.46 (13) | C10—N5—C11—N6 | 178.51 (13) |
C16—N4—C14—N2 | 1.0 (3) | C10—N5—C11—N7 | −1.67 (17) |
C12—N4—C14—N2 | 179.12 (15) | C11—N5—C10—O8 | 179.93 (16) |
C16—N4—C14—N3 | 179.08 (16) | C11—N5—C10—C9 | −0.30 (17) |
C12—N4—C14—N3 | −2.76 (17) | N7—C9—C10—O8 | −178.31 (17) |
C13—N3—C14—N2 | −179.73 (14) | N7—C9—C10—N5 | 1.93 (16) |
C13—N3—C14—N4 | 2.03 (16) | C14—N3—C13—O7 | 179.98 (16) |
C6—C5—C4—C3 | −0.1 (2) | C14—N3—C13—C12 | −0.45 (16) |
N1—C5—C4—C3 | 178.63 (13) | C14—N4—C12—C13 | 2.32 (17) |
C5—C6—C8—O3 | −121.68 (14) | C16—N4—C12—C13 | −179.43 (15) |
C1—C6—C8—O3 | 61.89 (17) | O7—C13—C12—N4 | 178.47 (16) |
C5—C6—C8—O4 | 59.29 (17) | N3—C13—C12—N4 | −1.08 (16) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O9W—H9WA···O2 | 0.86 (1) | 1.94 (2) | 2.7856 (18) | 168 (2) |
O9W—H9WB···O8i | 0.85 (1) | 2.16 (2) | 2.9241 (18) | 149 (2) |
N2—H2A···O3ii | 0.86 | 2.00 | 2.7899 (17) | 152 |
N2—H2B···O2iii | 0.86 | 1.95 | 2.8000 (17) | 168 |
N3—H3A···O1iii | 0.86 | 1.77 | 2.6275 (15) | 177 |
N5—H5···O4iv | 0.86 | 1.84 | 2.6836 (16) | 166 |
N6—H6A···O9Wv | 0.86 | 1.96 | 2.7952 (17) | 163 |
N6—H6B···O3iv | 0.86 | 1.94 | 2.7900 (16) | 171 |
C4—H4···O5i | 0.93 | 2.59 | 3.2071 (19) | 124 |
C9—H9B···O6vi | 0.97 | 2.47 | 3.212 (2) | 133 |
Symmetry codes: (i) −x, −y, −z+1; (ii) x, −y+1/2, z−1/2; (iii) −x, y−1/2, −z+1/2; (iv) −x+1, y−1/2, −z+1/2; (v) x+1, −y+1/2, z−1/2; (vi) −x+1, −y, −z+1. |