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Information card for entry 4109954
Preview
| Coordinates | 4109954.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C80 H96 N6 Ni O12 |
|---|---|
| Calculated formula | C80 H96 N6 Ni O12 |
| SMILES | [C@@H]12[N]3=Cc4cccc(c4O[Ni]43[N]([C@@H]2CCCC1)=Cc1cccc(c1O4)C(=O)Nc1cccc(c1NC(=O)c1cccc2c1OC[C@H]2C)C(=O)OCCCCCCCCCCCC)C(=O)Nc1cccc(c1NC(=O)c1cccc2c1OC[C@H]2C)C(=O)OCCCCCCCCCCCC |
| Title of publication | trans-Cyclohexane-1,2-diamine Is a Weak Director of Absolute Helicity in Chiral Nickel-Salen Complexes |
| Authors of publication | Zhenzhen Dong; Glenn P. A. Yap; Joseph M. Fox |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 11850 - 11853 |
| a | 14.752 ± 0.003 Å |
| b | 14.752 ± 0.003 Å |
| c | 32.249 ± 0.008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7018 ± 3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 96 |
| Hermann-Mauguin space group symbol | P 43 21 2 |
| Hall space group symbol | P 4nw 2abw |
| Residual factor for all reflections | 0.0542 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1138 |
| Weighted residual factors for all reflections included in the refinement | 0.118 |
| 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 |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4109954.cif |
| 178845 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/99. |
4109954.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109954.cif |
| 58733 | 2012-05-30 | cif/ Adding structures of 4109954 via cif-deposit CGI script. |
4109954.cif |
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Users of the data should acknowledge the original authors of the
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