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Information card for entry 2022323
Preview
| Coordinates | 2022323.cif |
|---|---|
| Structure factors | 2022323.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>rtct</i>-1,2,3,4-Tetrakis(pyridin-4-yl)cyclobutane‒4,6-dichlorobenzene-1,3-diol‒water (1/1/1) |
|---|---|
| Formula | C30 H26 Cl2 N4 O3 |
| Calculated formula | C30 H26 Cl2 N4 O3 |
| SMILES | n1ccc(C2C(C(C2c2ccncc2)c2ccncc2)c2ccncc2)cc1.Clc1cc(Cl)c(O)cc1O.O |
| Title of publication | Honeycomb molecular network based upon a hydrate of 4,6-dichlororesorcinol and the photoproduct <i>rtct</i>-tetrakis(pyridin-4-yl)cyclobutane |
| Authors of publication | Santana, Carlos L.; Battle, Jessica D.; Unruh, Daniel K.; Groeneman, Ryan H. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 2 |
| Pages of publication | 111 - 115 |
| a | 13.8413 ± 0.0001 Å |
| b | 8.9901 ± 0.0001 Å |
| c | 21.868 ± 0.0002 Å |
| α | 90° |
| β | 103.683 ± 0.001° |
| γ | 90° |
| Cell volume | 2643.91 ± 0.04 Å3 |
| Cell temperature | 100.2 ± 0.7 K |
| Ambient diffraction temperature | 100.2 ± 0.7 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0309 |
| Residual factor for significantly intense reflections | 0.0296 |
| Weighted residual factors for significantly intense reflections | 0.0774 |
| Weighted residual factors for all reflections included in the refinement | 0.0783 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 262768 (current) | 2021-03-05 | cif/ Updating files of 2022322, 2022323 Original log message: Adding full bibliography for 2022322--2022323.cif. |
2022323.cif 2022323.hkl |
| 261169 | 2021-01-23 | cif/ hkl/ Adding structures of 2022322, 2022323 via cif-deposit CGI script. |
2022323.cif 2022323.hkl |
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Users of the data should acknowledge the original authors of the
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