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Information card for entry 1571869
Preview
| Coordinates | 1571869.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | (2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge) |
|---|---|
| Formula | C87.95 H67.9 I12 N24 O2.58 Zn6 |
| Calculated formula | C87.9552 H67.8984 I11.9998 N24 O2.574 Zn5.9999 |
| Title of publication | Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes. |
| Authors of publication | Carroll, Robert C.; Coles, Simon J. |
| Journal of publication | IUCrJ |
| Year of publication | 2024 |
| Journal volume | 11 |
| Journal issue | 4 |
| a | 31.4491 ± 0.0006 Å |
| b | 15.0235 ± 0.0002 Å |
| c | 34.215 ± 0.0005 Å |
| α | 90° |
| β | 101.68 ± 0.002° |
| γ | 90° |
| Cell volume | 15831 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/n 1 |
| Hall space group symbol | -P 2yac |
| Residual factor for all reflections | 0.0964 |
| Residual factor for significantly intense reflections | 0.0803 |
| Weighted residual factors for significantly intense reflections | 0.247 |
| Weighted residual factors for all reflections included in the refinement | 0.2602 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 292346 (current) | 2024-06-13 | cif/ Adding structures of 1571818, 1571819, 1571820, 1571821, 1571822, 1571823, 1571824, 1571825, 1571826, 1571827, 1571828, 1571829, 1571830, 1571831, 1571832, 1571833, 1571834, 1571835, 1571836, 1571837, 1571838, 1571839, 1571840, 1571841, 1571842, 1571843, 1571844, 1571845, 1571846, 1571847, 1571848, 1571849, 1571850, 1571851, 1571852, 1571853, 1571854, 1571855, 1571856, 1571857, 1571858, 1571859, 1571860, 1571861, 1571862, 1571863, 1571864, 1571865, 1571866, 1571867, 1571868, 1571869, 1571870, 1571871, 1571872, 1571873, 1571874, 1571875, 1571876, 1571877, 1571878, 1571879, 1571880, 1571881, 1571882, 1571883, 1571884 via cif-deposit CGI script. |
1571869.cif |
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Users of the data should acknowledge the original authors of the
structural data.