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Information card for entry 4510810
Preview
| Coordinates | 4510810.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C60 H66 O9 |
|---|---|
| Calculated formula | C60 H66 O9 |
| 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 | 17.687 ± 0.003 Å |
| b | 17.687 ± 0.003 Å |
| c | 10.556 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 2859.8 ± 0.9 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 158 |
| Hermann-Mauguin space group symbol | P 3 c 1 |
| Hall space group symbol | P 3 -2"c |
| Residual factor for all reflections | 0.0725 |
| Residual factor for significantly intense reflections | 0.0716 |
| Weighted residual factors for significantly intense reflections | 0.1854 |
| Weighted residual factors for all reflections included in the refinement | 0.1861 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.157 |
| 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. |
4510810.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. |
4510810.cif |
| 113187 | 2014-05-08 | cif/ Adding structures of 4510810 via cif-deposit CGI script. |
4510810.cif |
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Users of the data should acknowledge the original authors of the
structural data.