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Information card for entry 7041833
Preview
| Coordinates | 7041833.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H13 Cl Cu N4 O6 |
|---|---|
| Calculated formula | C12 H13 Cl Cu N4 O6 |
| SMILES | c1[n]2[Cu]3(Oc4c(C=[N]3Nc2ccc1)cc(Cl)cc4)([OH2])[OH2].N(=O)(=O)[O-] |
| Title of publication | Classical hydrogen bonding and stacking of chelate rings in new copper(ii) complexes. |
| Authors of publication | Singh, Yogendra Pratap; Patel, Ram N.; Singh, Yogendra; Choquesillo-Lazarte, Duane; Butcher, R. J. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2017 |
| Journal volume | 46 |
| Journal issue | 9 |
| Pages of publication | 2803 - 2820 |
| a | 8.0921 ± 0.0007 Å |
| b | 8.6878 ± 0.0007 Å |
| c | 11.3269 ± 0.0009 Å |
| α | 91.319 ± 0.003° |
| β | 103.562 ± 0.003° |
| γ | 100.716 ± 0.003° |
| Cell volume | 758.75 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0667 |
| Residual factor for significantly intense reflections | 0.0507 |
| Weighted residual factors for significantly intense reflections | 0.1362 |
| Weighted residual factors for all reflections included in the refinement | 0.1449 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301850 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure. |
7041833.cif |
| 193850 | 2017-03-05 | cif/ Updating files of 7041832, 7041833, 7041834 Original log message: Adding full bibliography for 7041832--7041834.cif. |
7041833.cif |
| 190959 | 2017-01-26 | cif/ Adding structures of 7041832, 7041833, 7041834 via cif-deposit CGI script. |
7041833.cif |
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Users of the data should acknowledge the original authors of the
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