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Information card for entry 4504744
Preview
| Coordinates | 4504744.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 6 |
|---|---|
| Formula | C22 H24 Cl N8 O8 Zn0.5 |
| Calculated formula | C22 H24 Cl N8 O8 Zn0.5 |
| Title of publication | Anion Coordination in Metal−Organic Frameworks Functionalized with Urea Hydrogen-Bonding Groups |
| Authors of publication | Custelcean, Radu; Moyer, Bruce A.; Bryantsev, Vyacheslav S.; Hay, Benjamin P. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2006 |
| Journal volume | 6 |
| Journal issue | 2 |
| Pages of publication | 555 |
| a | 23.905 ± 0.005 Å |
| b | 13.712 ± 0.003 Å |
| c | 15.538 ± 0.003 Å |
| α | 90° |
| β | 99.543 ± 0.004° |
| γ | 90° |
| Cell volume | 5022.6 ± 1.8 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.063 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1163 |
| Weighted residual factors for all reflections included in the refinement | 0.1278 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4504744.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4504744.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504744.cif |
| 47503 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4504735, 4504736, 4504737, 4504738, 4504739, 4504740, 4504741, 4504742, 4504743, 4504744, 4504745, 4504746 via cif-deposit CGI script. |
4504744.cif |
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Users of the data should acknowledge the original authors of the
structural data.