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Information card for entry 7011150
Preview
| Coordinates | 7011150.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H44 N14 Ni O10 S2 |
|---|---|
| Calculated formula | C28 H44 N14 Ni O10 S2 |
| SMILES | C1(=[NH][Ni]2(NC(=N1)N)NC(=NC(=[NH]2)N)N)N.O=S(C)C.C1(=O)Nc2c(C(=O)N1)cc(c(c2)OC)OC.O=S(C)C.C1(=O)Nc2cc(c(cc2C(=O)N1)OC)OC |
| Title of publication | Modification of supramolecular motifs: some effects of incorporation of metal complexes into supramolecular arrays |
| Authors of publication | Michael M. Bishop; Leonard F. Lindoy; Brian W. Skelton; Allan H. White |
| Journal of publication | J. Chem. Soc., Dalton Trans. |
| Year of publication | 2002 |
| Journal issue | 3 |
| Pages of publication | 377 - 382 |
| a | 8.418 ± 0.0007 Å |
| b | 14.256 ± 0.001 Å |
| c | 15.927 ± 0.001 Å |
| α | 90° |
| β | 103.143 ± 0.001° |
| γ | 90° |
| Cell volume | 1861.3 ± 0.2 Å3 |
| Cell temperature | 153 K |
| Ambient diffraction temperature | 153 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 | 0.064 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for all reflections | 0.047 |
| Weighted residual factors for all reflections included in the refinement | 0.044 |
| Goodness-of-fit parameter for all reflections | 1.119 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.216 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301847 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure. |
7011150.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7011150.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7011150.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7011150.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7011150.cif |
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