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Information card for entry 4311441
Preview
| Coordinates | 4311441.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H18 N2 Ni S7 |
|---|---|
| Calculated formula | C13 H18 N2 Ni S7 |
| SMILES | [Ni]12(SC3SC(=S)SC=3S1)SC1=C(S2)N(CCN1C(C)C)C(C)C |
| Title of publication | Electronic Factors Affecting Second-Order NLO Properties: Case Study of Four Different Push-Pull Bis-Dithiolene Nickel Complexes |
| Authors of publication | Simona Curreli; Paola Deplano; Christophe Faulmann; Andrea Ienco; Carlo Mealli; Maria Laura Mercuri; Luca Pilia; Gloria Pintus; Angela Serpe; Emanuele F. Trogu |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2004 |
| Journal volume | 43 |
| Pages of publication | 5069 - 5079 |
| a | 10.3775 ± 0.001 Å |
| b | 16.1913 ± 0.0012 Å |
| c | 12.2664 ± 0.0013 Å |
| α | 90° |
| β | 109.893 ± 0.011° |
| γ | 90° |
| Cell volume | 1938.1 ± 0.3 Å3 |
| Cell temperature | 160 ± 2 K |
| Ambient diffraction temperature | 160 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0377 |
| Residual factor for significantly intense reflections | 0.0277 |
| Weighted residual factors for significantly intense reflections | 0.0628 |
| Weighted residual factors for all reflections included in the refinement | 0.0662 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179153 (current) | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/14. |
4311441.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4311441.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4311441.cif |
| 31984 | 2012-01-04 | cif/ Changing data item '_diffrn_standards_decay_% negligible' to '_diffrn_standards_decay_% 0'. |
4311441.cif |
| 2940 | 2010-11-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4311441 via cif-deposit CGI script. |
4311441.cif |
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Users of the data should acknowledge the original authors of the
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