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Information card for entry 4510812
Preview
| Coordinates | 4510812.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C66 H76 O11 |
|---|---|
| Calculated formula | C66 H76 O11 |
| Title of publication | Observation of a Persistent Supramolecular Synthon Involving Carboxyl Groups and H2O That Guides the Formation of Polycatenated Co-crystals of a Tritopic Carboxylic Acid and Bis(pyridyls) |
| Authors of publication | Wang, Lian-Cheng; Sun, Junliang; Huang, Zhi-Tang; Zheng, Qi-Yu |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 1 |
| Pages of publication | 1 |
| a | 16.378 ± 0.005 Å |
| b | 18.037 ± 0.005 Å |
| c | 23.771 ± 0.007 Å |
| α | 103.79° |
| β | 102.499 ± 0.004° |
| γ | 111.865 ± 0.004° |
| Cell volume | 5955 ± 3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1905 |
| Residual factor for significantly intense reflections | 0.1458 |
| Weighted residual factors for significantly intense reflections | 0.2936 |
| Weighted residual factors for all reflections included in the refinement | 0.3235 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.502 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4510812.cif |
| 179655 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/08. |
4510812.cif |
| 113189 | 2014-05-08 | cif/ Adding structures of 4510812 via cif-deposit CGI script. |
4510812.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.