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Information card for entry 4302890
Preview
| Coordinates | 4302890.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Tetrabutylammonium tetrathiocyanato nickalate(II) |
|---|---|
| Chemical name | Tetrabutylammonium tetrathiocyanato nickalate(II) |
| Formula | C53 H108 N8 Ni S5 |
| Calculated formula | C53 H108 N8 Ni S5 |
| SMILES | [Ni](N=C=S)(N=C=S)(N=C=S)(N=C=S)N=C=S.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC |
| Title of publication | Color Properties and Structural Phase Transition in Penta- And Hexacoordinate Isothiocyanato Ni(II) Compounds |
| Authors of publication | T. V. Brinzari; C. Tian; G. J. Halder; J. L. Musfeldt; M.-H. Whangbo; J. A. Schlueter |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2009 |
| Journal volume | 48 |
| Pages of publication | 7650 - 7658 |
| a | 22.2269 ± 0.0008 Å |
| b | 24.5812 ± 0.0009 Å |
| c | 25.0002 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 13659.2 ± 0.9 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1445 |
| Residual factor for significantly intense reflections | 0.0615 |
| Weighted residual factors for significantly intense reflections | 0.1527 |
| Weighted residual factors for all reflections included in the refinement | 0.2003 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.196 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301836 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure. |
4302890.cif |
| 179066 | 2016-03-22 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/28. |
4302890.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4302890.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4302890.cif |
| 1125 | 2010-04-25 | cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition. |
4302890.cif |
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