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Information card for entry 4309265
Preview
| Coordinates | 4309265.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C69 H96 N6 Ni3 O6 |
|---|---|
| Calculated formula | C69 H96 N6 Ni3 O6 |
| SMILES | c12c(C(C)=[N]3[Ni]4([N](C(C3)(C)C)=Cc3c(O4)c(C(C)(C)C)cc(c3)C(C)(C)C)O1)c1c(c3c2C(C)=[N]2[Ni]4([N](C(C2)(C)C)=Cc2c(O4)c(cc(c2)C(C)(C)C)C(C)(C)C)O3)C(C)=[N]2[Ni]3([N](C(C2)(C)C)=Cc2c(O3)c(cc(c2)C(C)(C)C)C(C)(C)C)O1 |
| Title of publication | Trinuclear Nickel Complexes with Triplesalen Ligands: Simultaneous Occurrence of Mixed Valence and Valence Tautomerism in the Oxidized Species |
| Authors of publication | Thorsten Glaser; Maik Heidemeier; Roland Fröhlich; Peter Hildebrandt; Eberhart Bothe; Eckhard Bill |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 5467 - 5482 |
| a | 19.617 ± 0.0008 Å |
| b | 19.617 ± 0.0008 Å |
| c | 23.2168 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 7737.5 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 165 |
| Hermann-Mauguin space group symbol | P -3 c 1 |
| Hall space group symbol | -P 3 2"c |
| Residual factor for all reflections | 0.0557 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.1028 |
| Weighted residual factors for all reflections included in the refinement | 0.1066 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.927 |
| 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. |
4309265.cif |
| 179130 | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/92. |
4309265.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4309265.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4309265.cif |
| 1526 | 2010-09-26 | cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming). |
4309265.cif |
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Users of the data should acknowledge the original authors of the
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