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Information card for entry 7217053
Preview
| Coordinates | 7217053.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H38 Cu N2 O6 |
|---|---|
| Calculated formula | C34 H38 Cu N2 O6 |
| SMILES | [Cu]1([n]2cccc3c2c2[n]1cccc2cc3)(OC(=O)c1ccc(cc1)C(C)(C)C)(OC(=O)c1ccc(cc1)C(C)(C)C)[OH2].O |
| Title of publication | Auxiliary ligand-aided tuning of aggregation of transition metal benzoates: isolation of four different types of coordination polymers |
| Authors of publication | Banerjee, Subarna; Rajakannu, Palanisamy; Butcher, Raymond J.; Murugavel, Ramaswamy |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 36 |
| Pages of publication | 8429 |
| a | 7.8156 ± 0.0008 Å |
| b | 10.3153 ± 0.0017 Å |
| c | 20.747 ± 0.002 Å |
| α | 101.272 ± 0.011° |
| β | 100.209 ± 0.008° |
| γ | 97.106 ± 0.012° |
| Cell volume | 1592.5 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0854 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.1188 |
| Weighted residual factors for all reflections included in the refinement | 0.1336 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7217053.cif |
| 180501 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/70. |
7217053.cif |
| 123399 | 2014-09-08 | cif/ Updating files of 7217053, 7217054, 7217055, 7217056, 7217057, 7217058, 7217059, 7217060, 7217061 Original log message: Adding full bibliography for 7217053--7217061.cif. |
7217053.cif |
| 119605 | 2014-07-08 | cif/ Adding structures of 7217053, 7217054, 7217055, 7217056, 7217057, 7217058, 7217059, 7217060, 7217061 via cif-deposit CGI script. |
7217053.cif |
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Users of the data should acknowledge the original authors of the
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