Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229624008544/yd3048sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229624008544/yd3048Isup2.hkl | |
Portable Document Format (PDF) file https://doi.org/10.1107/S2053229624008544/yd3048sup3.pdf |
CCDC reference: 2380392
[Ba(C14H6N2O8)(H2O)2] | Z = 2 |
Mr = 503.58 | F(000) = 488 |
Triclinic, P1 | Dx = 2.081 Mg m−3 |
a = 7.3856 (2) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 8.4080 (2) Å | Cell parameters from 9991 reflections |
c = 14.5603 (4) Å | θ = 2.7–27.5° |
α = 75.415 (1)° | µ = 2.53 mm−1 |
β = 76.628 (1)° | T = 298 K |
γ = 68.377 (1)° | Sheet, pale yellow |
V = 803.76 (4) Å3 | 0.34 × 0.15 × 0.02 mm |
Bruker D8 VENTURE diffractometer | 3422 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.032 |
φ and ω scans | θmax = 27.5°, θmin = 2.9° |
Absorption correction: multi-scan (SADABS; Bruker, 2004) | h = −9→9 |
Tmin = 0.613, Tmax = 0.746 | k = −10→10 |
18743 measured reflections | l = −18→18 |
3670 independent 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)] = 0.018 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.041 | H-atom parameters constrained |
S = 1.06 | w = 1/[σ2(Fo2) + (0.0198P)2 + 0.2261P] where P = (Fo2 + 2Fc2)/3 |
3670 reflections | (Δ/σ)max = 0.002 |
246 parameters | Δρmax = 0.53 e Å−3 |
0 restraints | Δρmin = −0.30 e Å−3 |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
x | y | z | Uiso*/Ueq | ||
Ba1 | 1.16967 (2) | 0.62042 (2) | 0.06332 (2) | 0.02133 (4) | |
C1 | 0.6559 (3) | 0.5648 (3) | 0.12360 (14) | 0.0225 (4) | |
C2 | 0.5658 (3) | 0.6593 (3) | 0.20905 (16) | 0.0309 (5) | |
H2A | 0.663000 | 0.697946 | 0.223489 | 0.037* | |
H2B | 0.454535 | 0.761412 | 0.192069 | 0.037* | |
C3 | 0.3202 (3) | 0.5174 (3) | 0.31326 (16) | 0.0305 (5) | |
C4 | 0.6182 (3) | 0.4477 (3) | 0.36378 (15) | 0.0272 (4) | |
C5 | 0.5004 (3) | 0.3491 (3) | 0.43634 (15) | 0.0263 (4) | |
C6 | 0.3195 (3) | 0.3932 (3) | 0.40646 (15) | 0.0284 (4) | |
C7 | 0.1754 (3) | 0.3229 (3) | 0.45794 (16) | 0.0324 (5) | |
H7 | 0.054330 | 0.351992 | 0.438152 | 0.039* | |
C8 | 0.2258 (3) | 0.2063 (3) | 0.54099 (16) | 0.0301 (5) | |
C9 | 0.4077 (3) | 0.1596 (3) | 0.57037 (15) | 0.0268 (4) | |
C10 | 0.5526 (3) | 0.2295 (3) | 0.51855 (15) | 0.0287 (4) | |
H10 | 0.674825 | 0.198505 | 0.537544 | 0.034* | |
C11 | 0.4135 (3) | 0.0252 (3) | 0.65951 (16) | 0.0307 (5) | |
C12 | 0.1100 (3) | 0.1049 (3) | 0.61280 (17) | 0.0360 (5) | |
C13 | 0.1751 (4) | −0.1206 (3) | 0.76186 (16) | 0.0352 (5) | |
H13A | 0.291739 | −0.216623 | 0.778882 | 0.042* | |
H13B | 0.089073 | −0.168200 | 0.744448 | 0.042* | |
C14 | 0.0693 (3) | −0.0366 (3) | 0.84953 (15) | 0.0278 (4) | |
N1 | 0.5006 (3) | 0.5473 (2) | 0.29384 (12) | 0.0283 (4) | |
N2 | 0.2332 (3) | −0.0023 (3) | 0.67918 (13) | 0.0324 (4) | |
O1 | 0.8174 (2) | 0.5752 (2) | 0.07772 (12) | 0.0355 (4) | |
O2 | 0.5613 (2) | 0.48417 (19) | 0.10408 (11) | 0.0276 (3) | |
O3 | 0.1937 (2) | 0.5801 (3) | 0.26236 (12) | 0.0428 (4) | |
O4 | 0.7821 (2) | 0.4458 (2) | 0.36300 (13) | 0.0425 (4) | |
O5 | 0.5468 (3) | −0.0497 (2) | 0.70540 (13) | 0.0481 (5) | |
O6 | −0.0552 (3) | 0.1081 (3) | 0.61536 (15) | 0.0609 (6) | |
O7 | 0.0764 (3) | 0.1072 (2) | 0.85059 (12) | 0.0415 (4) | |
O8 | −0.0124 (2) | −0.1297 (2) | 0.91585 (11) | 0.0333 (3) | |
O9 | 1.2734 (3) | 0.2561 (2) | 0.12879 (14) | 0.0529 (5) | |
H9A | 1.276519 | 0.228409 | 0.191945 | 0.063* | |
H9B | 1.179924 | 0.217179 | 0.123086 | 0.063* | |
O10 | 1.3593 (3) | 0.8688 (2) | 0.00968 (15) | 0.0508 (5) | |
H10A | 1.442917 | 0.850795 | −0.041724 | 0.061* | |
H10B | 1.275849 | 0.977579 | −0.004724 | 0.061* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ba1 | 0.01944 (6) | 0.02440 (7) | 0.02112 (7) | −0.00875 (4) | −0.00458 (4) | −0.00221 (4) |
C1 | 0.0220 (9) | 0.0232 (9) | 0.0207 (10) | −0.0069 (8) | −0.0057 (7) | 0.0000 (8) |
C2 | 0.0363 (12) | 0.0336 (12) | 0.0250 (11) | −0.0154 (10) | −0.0008 (9) | −0.0069 (9) |
C3 | 0.0260 (11) | 0.0390 (12) | 0.0232 (11) | −0.0080 (9) | −0.0041 (8) | −0.0039 (9) |
C4 | 0.0260 (10) | 0.0333 (11) | 0.0227 (10) | −0.0082 (9) | −0.0050 (8) | −0.0075 (9) |
C5 | 0.0253 (10) | 0.0324 (11) | 0.0215 (10) | −0.0083 (9) | −0.0046 (8) | −0.0063 (8) |
C6 | 0.0274 (10) | 0.0358 (12) | 0.0201 (10) | −0.0075 (9) | −0.0057 (8) | −0.0042 (9) |
C7 | 0.0260 (10) | 0.0445 (13) | 0.0246 (11) | −0.0107 (10) | −0.0084 (8) | 0.0003 (9) |
C8 | 0.0265 (10) | 0.0383 (12) | 0.0253 (11) | −0.0103 (9) | −0.0047 (8) | −0.0052 (9) |
C9 | 0.0285 (10) | 0.0295 (11) | 0.0205 (10) | −0.0049 (9) | −0.0084 (8) | −0.0041 (8) |
C10 | 0.0259 (10) | 0.0345 (11) | 0.0257 (11) | −0.0074 (9) | −0.0080 (8) | −0.0057 (9) |
C11 | 0.0364 (12) | 0.0290 (11) | 0.0237 (11) | −0.0067 (9) | −0.0062 (9) | −0.0044 (9) |
C12 | 0.0337 (12) | 0.0448 (14) | 0.0280 (12) | −0.0139 (11) | −0.0052 (9) | −0.0022 (10) |
C13 | 0.0473 (14) | 0.0281 (11) | 0.0281 (12) | −0.0135 (10) | −0.0003 (10) | −0.0046 (9) |
C14 | 0.0302 (11) | 0.0265 (10) | 0.0234 (11) | −0.0062 (9) | −0.0071 (8) | −0.0008 (8) |
N1 | 0.0269 (9) | 0.0365 (10) | 0.0204 (9) | −0.0108 (8) | −0.0042 (7) | −0.0025 (7) |
N2 | 0.0360 (10) | 0.0354 (10) | 0.0225 (9) | −0.0115 (8) | −0.0029 (7) | −0.0013 (8) |
O1 | 0.0259 (8) | 0.0522 (10) | 0.0360 (9) | −0.0220 (7) | 0.0033 (6) | −0.0151 (8) |
O2 | 0.0230 (7) | 0.0331 (8) | 0.0307 (8) | −0.0126 (6) | −0.0038 (6) | −0.0082 (6) |
O3 | 0.0296 (8) | 0.0643 (12) | 0.0273 (9) | −0.0136 (8) | −0.0108 (7) | 0.0068 (8) |
O4 | 0.0313 (9) | 0.0577 (11) | 0.0419 (10) | −0.0199 (8) | −0.0105 (7) | −0.0029 (8) |
O5 | 0.0447 (10) | 0.0509 (11) | 0.0400 (10) | −0.0103 (9) | −0.0204 (8) | 0.0108 (8) |
O6 | 0.0433 (11) | 0.0890 (16) | 0.0530 (13) | −0.0378 (11) | −0.0160 (9) | 0.0147 (11) |
O7 | 0.0604 (11) | 0.0276 (8) | 0.0352 (10) | −0.0164 (8) | 0.0014 (8) | −0.0087 (7) |
O8 | 0.0392 (9) | 0.0341 (8) | 0.0249 (8) | −0.0145 (7) | −0.0051 (6) | 0.0012 (6) |
O9 | 0.0702 (13) | 0.0491 (11) | 0.0519 (12) | −0.0349 (10) | −0.0343 (10) | 0.0146 (9) |
O10 | 0.0391 (10) | 0.0380 (10) | 0.0708 (14) | −0.0143 (8) | −0.0094 (9) | 0.0008 (9) |
Ba1—O1 | 2.7191 (14) | C5—C10 | 1.384 (3) |
Ba1—O7i | 2.7283 (16) | C5—C6 | 1.390 (3) |
Ba1—O10 | 2.7858 (18) | C6—C7 | 1.384 (3) |
Ba1—O8ii | 2.7952 (16) | C7—C8 | 1.380 (3) |
Ba1—O9 | 2.8316 (19) | C7—H7 | 0.9300 |
Ba1—O2iii | 2.8354 (14) | C8—C9 | 1.391 (3) |
Ba1—O2iv | 2.8661 (14) | C8—C12 | 1.492 (3) |
Ba1—O3iii | 2.8712 (17) | C9—C10 | 1.388 (3) |
Ba1—O1iv | 2.9026 (16) | C9—C11 | 1.488 (3) |
Ba1—C1iv | 3.244 (2) | C10—H10 | 0.9300 |
Ba1—Ba1iv | 4.6412 (2) | C11—O5 | 1.203 (3) |
Ba1—Ba1v | 4.6633 (2) | C11—N2 | 1.388 (3) |
C1—O1 | 1.248 (2) | C12—O6 | 1.202 (3) |
C1—O2 | 1.251 (2) | C12—N2 | 1.392 (3) |
C1—C2 | 1.532 (3) | C13—N2 | 1.448 (3) |
C2—N1 | 1.455 (3) | C13—C14 | 1.525 (3) |
C2—H2A | 0.9700 | C13—H13A | 0.9700 |
C2—H2B | 0.9700 | C13—H13B | 0.9700 |
C3—O3 | 1.209 (3) | C14—O7 | 1.233 (3) |
C3—N1 | 1.398 (3) | C14—O8 | 1.268 (3) |
C3—C6 | 1.490 (3) | O9—H9A | 0.8934 |
C4—O4 | 1.202 (3) | O9—H9B | 0.8928 |
C4—N1 | 1.392 (3) | O10—H10A | 0.8593 |
C4—C5 | 1.492 (3) | O10—H10B | 0.8993 |
O1—Ba1—O7i | 79.61 (5) | O1—C1—Ba1iv | 63.14 (11) |
O1—Ba1—O10 | 143.36 (5) | O2—C1—Ba1iv | 61.47 (10) |
O7i—Ba1—O10 | 74.88 (5) | C2—C1—Ba1iv | 177.15 (14) |
O1—Ba1—O8ii | 75.01 (5) | N1—C2—C1 | 111.62 (17) |
O7i—Ba1—O8ii | 75.11 (5) | N1—C2—H2A | 109.3 |
O10—Ba1—O8ii | 73.32 (5) | C1—C2—H2A | 109.3 |
O1—Ba1—O9 | 79.43 (5) | N1—C2—H2B | 109.3 |
O7i—Ba1—O9 | 131.42 (6) | C1—C2—H2B | 109.3 |
O10—Ba1—O9 | 137.18 (6) | H2A—C2—H2B | 108.0 |
O8ii—Ba1—O9 | 138.39 (5) | O3—C3—N1 | 125.5 (2) |
O1—Ba1—O2iii | 148.96 (5) | O3—C3—C6 | 128.1 (2) |
O7i—Ba1—O2iii | 115.74 (5) | N1—C3—C6 | 106.38 (18) |
O10—Ba1—O2iii | 67.38 (5) | O4—C4—N1 | 124.9 (2) |
O8ii—Ba1—O2iii | 133.45 (4) | O4—C4—C5 | 128.7 (2) |
O9—Ba1—O2iii | 70.25 (5) | N1—C4—C5 | 106.48 (17) |
O1—Ba1—O2iv | 112.89 (4) | C10—C5—C6 | 123.0 (2) |
O7i—Ba1—O2iv | 146.20 (5) | C10—C5—C4 | 129.14 (19) |
O10—Ba1—O2iv | 77.94 (5) | C6—C5—C4 | 107.84 (18) |
O8ii—Ba1—O2iv | 78.14 (4) | C7—C6—C5 | 122.5 (2) |
O9—Ba1—O2iv | 82.37 (5) | C7—C6—C3 | 129.7 (2) |
O2iii—Ba1—O2iv | 70.25 (5) | C5—C6—C3 | 107.85 (18) |
O1—Ba1—O3iii | 100.74 (5) | C8—C7—C6 | 114.6 (2) |
O7i—Ba1—O3iii | 65.03 (5) | C8—C7—H7 | 122.7 |
O10—Ba1—O3iii | 91.90 (6) | C6—C7—H7 | 122.7 |
O8ii—Ba1—O3iii | 139.93 (5) | C7—C8—C9 | 123.2 (2) |
O9—Ba1—O3iii | 76.65 (6) | C7—C8—C12 | 129.4 (2) |
O2iii—Ba1—O3iii | 66.39 (4) | C9—C8—C12 | 107.4 (2) |
O2iv—Ba1—O3iii | 136.02 (4) | C10—C9—C8 | 122.2 (2) |
O1—Ba1—O1iv | 68.75 (5) | C10—C9—C11 | 129.5 (2) |
O7i—Ba1—O1iv | 140.87 (5) | C8—C9—C11 | 108.27 (19) |
O10—Ba1—O1iv | 118.92 (5) | C5—C10—C9 | 114.52 (19) |
O8ii—Ba1—O1iv | 74.93 (5) | C5—C10—H10 | 122.7 |
O9—Ba1—O1iv | 65.35 (5) | C9—C10—H10 | 122.7 |
O2iii—Ba1—O1iv | 103.11 (4) | O5—C11—N2 | 125.6 (2) |
O2iv—Ba1—O1iv | 45.10 (4) | O5—C11—C9 | 128.3 (2) |
O3iii—Ba1—O1iv | 141.71 (5) | N2—C11—C9 | 106.08 (18) |
O1—Ba1—C1iv | 90.90 (5) | O6—C12—N2 | 124.6 (2) |
O7i—Ba1—C1iv | 150.87 (5) | O6—C12—C8 | 129.1 (2) |
O10—Ba1—C1iv | 98.73 (6) | N2—C12—C8 | 106.30 (19) |
O8ii—Ba1—C1iv | 75.84 (5) | N2—C13—C14 | 113.89 (18) |
O9—Ba1—C1iv | 72.28 (6) | N2—C13—H13A | 108.8 |
O2iii—Ba1—C1iv | 86.26 (4) | C14—C13—H13A | 108.8 |
O2iv—Ba1—C1iv | 22.55 (4) | N2—C13—H13B | 108.8 |
O3iii—Ba1—C1iv | 144.10 (5) | C14—C13—H13B | 108.8 |
O1iv—Ba1—C1iv | 22.55 (4) | H13A—C13—H13B | 107.7 |
O1—Ba1—Ba1iv | 35.65 (3) | O7—C14—O8 | 127.3 (2) |
O7i—Ba1—Ba1iv | 112.30 (4) | O7—C14—C13 | 118.69 (19) |
O10—Ba1—Ba1iv | 140.58 (4) | O8—C14—C13 | 113.99 (19) |
O8ii—Ba1—Ba1iv | 71.69 (3) | C4—N1—C3 | 111.37 (18) |
O9—Ba1—Ba1iv | 68.39 (4) | C4—N1—C2 | 123.15 (18) |
O2iii—Ba1—Ba1iv | 130.07 (3) | C3—N1—C2 | 125.39 (18) |
O2iv—Ba1—Ba1iv | 77.66 (3) | C11—N2—C12 | 111.89 (19) |
O3iii—Ba1—Ba1iv | 126.87 (4) | C11—N2—C13 | 124.2 (2) |
O1iv—Ba1—Ba1iv | 33.09 (3) | C12—N2—C13 | 123.8 (2) |
C1iv—Ba1—Ba1iv | 55.37 (3) | C1—O1—Ba1 | 152.17 (14) |
O1—Ba1—Ba1v | 139.46 (3) | C1—O1—Ba1iv | 94.31 (12) |
O7i—Ba1—Ba1v | 140.78 (4) | Ba1—O1—Ba1iv | 111.25 (5) |
O10—Ba1—Ba1v | 68.76 (4) | C1—O2—Ba1vi | 127.21 (13) |
O8ii—Ba1—Ba1v | 106.97 (3) | C1—O2—Ba1iv | 95.98 (11) |
O9—Ba1—Ba1v | 73.32 (4) | Ba1vi—O2—Ba1iv | 109.75 (5) |
O2iii—Ba1—Ba1v | 35.34 (3) | C3—O3—Ba1vi | 137.29 (15) |
O2iv—Ba1—Ba1v | 34.91 (3) | C14—O7—Ba1i | 133.74 (15) |
O3iii—Ba1—Ba1v | 101.46 (3) | C14—O8—Ba1vii | 125.39 (14) |
O1iv—Ba1—Ba1v | 72.78 (3) | Ba1—O9—H9A | 111.3 |
C1iv—Ba1—Ba1v | 52.61 (3) | Ba1—O9—H9B | 110.8 |
Ba1iv—Ba1—Ba1v | 105.078 (5) | H9A—O9—H9B | 102.9 |
O1—C1—O2 | 124.58 (19) | Ba1—O10—H10A | 109.9 |
O1—C1—C2 | 117.66 (18) | Ba1—O10—H10B | 112.6 |
O2—C1—C2 | 117.76 (17) | H10A—O10—H10B | 105.5 |
O1—C1—C2—N1 | −132.0 (2) | O4—C4—N1—C3 | 178.1 (2) |
O2—C1—C2—N1 | 48.7 (3) | C5—C4—N1—C3 | −1.9 (2) |
O4—C4—C5—C10 | −1.6 (4) | O4—C4—N1—C2 | 1.6 (3) |
N1—C4—C5—C10 | 178.5 (2) | C5—C4—N1—C2 | −178.51 (18) |
O4—C4—C5—C6 | −179.8 (2) | O3—C3—N1—C4 | −176.4 (2) |
N1—C4—C5—C6 | 0.3 (2) | C6—C3—N1—C4 | 2.7 (2) |
C10—C5—C6—C7 | 1.3 (3) | O3—C3—N1—C2 | 0.1 (4) |
C4—C5—C6—C7 | 179.6 (2) | C6—C3—N1—C2 | 179.19 (19) |
C10—C5—C6—C3 | −177.0 (2) | C1—C2—N1—C4 | 93.1 (2) |
C4—C5—C6—C3 | 1.3 (2) | C1—C2—N1—C3 | −83.0 (3) |
O3—C3—C6—C7 | −1.5 (4) | O5—C11—N2—C12 | 180.0 (2) |
N1—C3—C6—C7 | 179.4 (2) | C9—C11—N2—C12 | −1.7 (2) |
O3—C3—C6—C5 | 176.6 (2) | O5—C11—N2—C13 | 3.4 (4) |
N1—C3—C6—C5 | −2.4 (2) | C9—C11—N2—C13 | −178.24 (19) |
C5—C6—C7—C8 | 0.1 (3) | O6—C12—N2—C11 | −178.5 (3) |
C3—C6—C7—C8 | 178.0 (2) | C8—C12—N2—C11 | 2.5 (3) |
C6—C7—C8—C9 | −1.1 (3) | O6—C12—N2—C13 | −1.9 (4) |
C6—C7—C8—C12 | −179.2 (2) | C8—C12—N2—C13 | 179.10 (19) |
C7—C8—C9—C10 | 1.0 (4) | C14—C13—N2—C11 | 90.4 (3) |
C12—C8—C9—C10 | 179.4 (2) | C14—C13—N2—C12 | −85.8 (3) |
C7—C8—C9—C11 | −177.0 (2) | O2—C1—O1—Ba1 | −154.9 (2) |
C12—C8—C9—C11 | 1.4 (2) | C2—C1—O1—Ba1 | 25.9 (4) |
C6—C5—C10—C9 | −1.5 (3) | Ba1iv—C1—O1—Ba1 | −157.1 (3) |
C4—C5—C10—C9 | −179.4 (2) | O2—C1—O1—Ba1iv | 2.3 (2) |
C8—C9—C10—C5 | 0.4 (3) | C2—C1—O1—Ba1iv | −176.93 (16) |
C11—C9—C10—C5 | 177.9 (2) | O1—C1—O2—Ba1vi | −122.69 (19) |
C10—C9—C11—O5 | 0.6 (4) | C2—C1—O2—Ba1vi | 56.5 (2) |
C8—C9—C11—O5 | 178.4 (2) | Ba1iv—C1—O2—Ba1vi | −120.40 (14) |
C10—C9—C11—N2 | −177.7 (2) | O1—C1—O2—Ba1iv | −2.3 (2) |
C8—C9—C11—N2 | 0.1 (2) | C2—C1—O2—Ba1iv | 176.89 (16) |
C7—C8—C12—O6 | −3.0 (5) | N1—C3—O3—Ba1vi | 49.3 (4) |
C9—C8—C12—O6 | 178.7 (3) | C6—C3—O3—Ba1vi | −129.6 (2) |
C7—C8—C12—N2 | 175.9 (2) | O8—C14—O7—Ba1i | −30.9 (4) |
C9—C8—C12—N2 | −2.4 (3) | C13—C14—O7—Ba1i | 151.66 (17) |
N2—C13—C14—O7 | −14.2 (3) | O7—C14—O8—Ba1vii | −89.8 (3) |
N2—C13—C14—O8 | 168.1 (2) | C13—C14—O8—Ba1vii | 87.7 (2) |
Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) x+1, y+1, z−1; (iii) x+1, y, z; (iv) −x+2, −y+1, −z; (v) −x+3, −y+1, −z; (vi) x−1, y, z; (vii) x−1, y−1, z+1. |
D—H···A | D—H | H···A | D···A | D—H···A |
O9—H9A···O5viii | 0.89 | 2.13 | 2.877 (2) | 141 |
O9—H9B···O8ix | 0.89 | 1.90 | 2.776 (2) | 168 |
O10—H10A···O9v | 0.86 | 2.18 | 2.994 (3) | 157 |
O10—H10B···O8i | 0.90 | 2.22 | 2.886 (3) | 130 |
C7—H7···O4vi | 0.93 | 2.30 | 3.216 (3) | 170 |
C10—H10···O6iii | 0.93 | 2.31 | 3.226 (3) | 168 |
C13—H13A···O2ix | 0.97 | 2.50 | 3.363 (3) | 148 |
Symmetry codes: (i) −x+1, −y+1, −z+1; (iii) x+1, y, z; (v) −x+3, −y+1, −z; (vi) x−1, y, z; (viii) −x+2, −y, −z+1; (ix) −x+1, −y, −z+1. |
Label | Shape | Symmetry | Distortion (τ) |
EP-9 | enneagon | D9h | 31.995 |
OPY-9 | octagonal pyramid | C8v | 23.391 |
HBPY-9 | heptagonal bipyramid | D7h | 17.372 |
JTC-9 | Johnson triangular cupola J3 | C3v | 13.994 |
JCCU-9 | capped cube J8 | C4v | 9.821 |
CCU-9 | spherical-relaxed capped cube | C4v | 8.982 |
JCSAPR-9 | capped square antiprism J10 | C4v | 3.285 |
CSAPR-9 | spherical capped square antiprism | C4v | 2.421 |
JTCTPR-9 | tricapped trigonal prism J51 | D3h | 3.780 |