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Information card for entry 7206357
Preview
| Coordinates | 7206357.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H24 N4 O12 |
|---|---|
| Calculated formula | C29 H24 N4 O12 |
| SMILES | C(COc1ccc(cc1)N(=O)=O)(COc1ccc(cc1)N(=O)=O)(COc1ccc(cc1)N(=O)=O)COc1ccc(cc1)N(=O)=O |
| Title of publication | Molecular networks built from weakly interacting nitro-substituted pentaerythrityl tetraaryl ethers |
| Authors of publication | Dominic Laliberté; Thierry Maris; James D. Wuest |
| Journal of publication | CrystEngComm |
| Year of publication | 2005 |
| Journal volume | 7 |
| Pages of publication | 158 - 160 |
| a | 18.2426 ± 0.0005 Å |
| b | 18.2426 ± 0.0005 Å |
| c | 8.5167 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2834.29 ± 0.15 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 88 |
| Hermann-Mauguin space group symbol | I 41/a :2 |
| Hall space group symbol | -I 4ad |
| Residual factor for all reflections | 0.0684 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.1279 |
| Weighted residual factors for all reflections included in the refinement | 0.1385 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7206357.cif |
| 180394 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/63. |
7206357.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206357.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206357.cif |
| 26820 | 2011-09-26 | ../uploads/cif-deposit/cod/cif Adding structures of 7206357, 7206358 via cif-deposit CGI script. |
7206357.cif |
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Users of the data should acknowledge the original authors of the
structural data.