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Information card for entry 7037100
Preview
| Coordinates | 7037100.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C63 H53 Cu6 F N18 O2 |
|---|---|
| Calculated formula | C63 H53 Cu6 F N18 O2 |
| SMILES | [Cu]123([OH]4[Cu]56([n]7n1ccc7)n1[n]([Cu]47(n4[n]2ccc4)n2[n]([Cu]489[OH]%10[Cu]%11(n%12[n]([Cu]%10%13(n%14[n]4ccc%14)[n]4n5c(cc4c4ccccc4)c4ccccc4)ccc%12)([n]4n8ccc4)[n]4n3c(cc4c3ccccc3)c3ccccc3)c(cc2c2ccccc2)c2ccccc2)ccc1)[F]679%11%13 |
| Title of publication | A trigonal prismatic Cu6-pyrazolato complex containing a μ6-F ligand. |
| Authors of publication | Mathivathanan, Logesh; Al-Ameed, Karrar; Lazarou, Katerina; Trávníček, Zdeněk; Sanakis, Yiannis; Herchel, Radovan; McGrady, John E.; Raptis, Raphael G. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 47 |
| Pages of publication | 20685 - 20691 |
| a | 13.344 ± 0.006 Å |
| b | 16.175 ± 0.008 Å |
| c | 16.597 ± 0.008 Å |
| α | 91.652 ± 0.006° |
| β | 105.727 ± 0.006° |
| γ | 93.025 ± 0.006° |
| Cell volume | 3440 ± 3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.1337 |
| Residual factor for significantly intense reflections | 0.0653 |
| Weighted residual factors for significantly intense reflections | 0.1654 |
| Weighted residual factors for all reflections included in the refinement | 0.1897 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.817 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301849 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
7037100.cif |
| 171261 | 2015-12-09 | cif/ Updating files of 7037100 Original log message: Adding full bibliography for 7037100.cif. |
7037100.cif |
| 170119 | 2015-11-06 | cif/ Adding structures of 7037100 via cif-deposit CGI script. |
7037100.cif |
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