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Information card for entry 7008476
Preview
| Coordinates | 7008476.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H40 Cl2 Cu N8 O14 |
|---|---|
| Calculated formula | C36 H40 Cl2 Cu N8 O14 |
| SMILES | C1(=[NH][Cu]2([N]3C(=O)C(c4ccccc4)(NC=3N1)c1ccccc1)[N]1C(=O)C(c3ccccc3)(NC=1NC(=[NH]2)OC)c1ccccc1)OC.[O-]Cl(=O)(=O)=O.OC.[O-]Cl(=O)(=O)=O.OC |
| Title of publication | Towards a system for the systematic structural study of intermolecular interactions in crystals of transition metal complexes. |
| Authors of publication | Bishop, Michael M.; Lindoy, Leonard F.; Parkin, Andrew; Turner, Peter |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2005 |
| Journal issue | 15 |
| Pages of publication | 2563 - 2571 |
| a | 10.982 ± 0.002 Å |
| b | 13.361 ± 0.003 Å |
| c | 14.624 ± 0.003 Å |
| α | 90° |
| β | 105.488 ± 0.003° |
| γ | 90° |
| Cell volume | 2067.9 ± 0.7 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0309 |
| Residual factor for significantly intense reflections | 0.0278 |
| Weighted residual factors for significantly intense reflections | 0.0742 |
| Weighted residual factors for all reflections included in the refinement | 0.0754 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.367 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301846 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
7008476.cif |
| 179788 | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/84. |
7008476.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7008476.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7008476.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7008476.cif |
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Users of the data should acknowledge the original authors of the
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