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Information card for entry 7211984
Preview
| Coordinates | 7211984.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C55 H55 Cl3 N6 O24 |
|---|---|
| Calculated formula | C55 H55 Cl3 N6 O24 |
| Title of publication | Hydrogen-bonded networks formed from tri- and tetra-substituted adamantanes bearing dimethoxyphenol moieties and their 1,3,5-trinitrobenzene complexes via charge-transfer interactions |
| Authors of publication | Tominaga, Masahide; Katagiri, Kosuke; Azumaya, Isao |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 4 |
| Pages of publication | 1164 |
| a | 13.052 ± 0.014 Å |
| b | 14.34 ± 0.015 Å |
| c | 16.268 ± 0.017 Å |
| α | 102.717 ± 0.015° |
| β | 91.783 ± 0.013° |
| γ | 107.3 ± 0.013° |
| Cell volume | 2820 ± 5 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1627 |
| Residual factor for significantly intense reflections | 0.0785 |
| Weighted residual factors for significantly intense reflections | 0.2009 |
| Weighted residual factors for all reflections included in the refinement | 0.25 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7211984.cif |
| 180450 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/19. |
7211984.cif |
| 92521 | 2014-01-12 | cif/ Adding structures of 7211981, 7211982, 7211983, 7211984 via cif-deposit CGI script. |
7211984.cif |
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Users of the data should acknowledge the original authors of the
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