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Information card for entry 7229064
Preview
| Coordinates | 7229064.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H80 N6 O19 P4 |
|---|---|
| Calculated formula | C26 H80 N6 O19 P4 |
| Title of publication | Recurrent supramolecular scenarios within complex 3-D hydrogen bond networks derived from organic ammonium salts of (4-amino-1-hydroxybutylidine)-1,1-bisphosphonic acid. |
| Authors of publication | Forsyth, Craig M.; Deacon, Glen B.; Junk, Peter Courtney; Greenhill, Neil B. |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| a | 43.221 ± 0.0013 Å |
| b | 8.4871 ± 0.0002 Å |
| c | 11.9087 ± 0.0004 Å |
| α | 90° |
| β | 98.289 ± 0.003° |
| γ | 90° |
| Cell volume | 4322.7 ± 0.2 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0399 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.0826 |
| Weighted residual factors for all reflections included in the refinement | 0.0879 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7229064.cif |
| 200192 | 2017-09-06 | cif/ Adding structures of 7229058, 7229059, 7229060, 7229061, 7229062, 7229063, 7229064, 7229065, 7229066 via cif-deposit CGI script. |
7229064.cif |
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Users of the data should acknowledge the original authors of the
structural data.