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Information card for entry 4335060
Preview
| Coordinates | 4335060.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H32 Cl2 Cu N6 O13 |
|---|---|
| Calculated formula | C27 H32 Cl2 Cu N6 O13 |
| SMILES | [Cu]123([n]4c([C@H]5[N]2([C@H]([C@]2(C[N]3(C[C@@]5(C2=O)C(=O)OC)C)C(=O)OC)c2[n]1cccc2)C)cccc4)([N]#CC)OCl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-].N#CC |
| Title of publication | Tuning of the Properties of Transition-Metal Bispidine Complexes by Variation of the Basicity of the Aromatic Donor Groups |
| Authors of publication | Peter Comba; Michael Morgen; Hubert Wadepohl |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2013 |
| Journal volume | 52 |
| Pages of publication | 6481 - 6501 |
| a | 14.79731 ± 0.0001 Å |
| b | 13.93906 ± 0.00009 Å |
| c | 16.76265 ± 0.00014 Å |
| α | 90° |
| β | 110.607 ± 0.0009° |
| γ | 90° |
| Cell volume | 3236.26 ± 0.04 Å3 |
| Cell temperature | 115.01 ± 0.1 K |
| Ambient diffraction temperature | 115 ± 1 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0458 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.1105 |
| Weighted residual factors for all reflections included in the refinement | 0.1111 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4335060.cif |
| 179453 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/50. |
4335060.cif |
| 100964 | 2014-02-10 | cif/ Adding structures of 4335060 via cif-deposit CGI script. |
4335060.cif |
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Users of the data should acknowledge the original authors of the
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