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Information card for entry 4112746
Preview
Coordinates | 4112746.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C64 H55 N Ni O P3 S3 Se |
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Calculated formula | C64 H55 N Ni O P3 S3 Se |
SMILES | [Ni]123([Se]c4ccccc4)Sc4ccccc4[P]3(c3c(S1)cccc3)c1c(S2)cccc1.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1 |
Title of publication | Mononuclear Nickel(III) and Nickel(II) Thiolate Complexes with Intramolecular S-H Proton Interacting with Both Sulfur and Nickel: Relevance to the [NiFe]/[NiFeSe] Hydrogenases |
Authors of publication | Chien-Ming Lee; Chien-Hong Chen; Shyue-Chu Ke; Gene-Hsiang Lee; Wen-Feng Liaw |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2004 |
Journal volume | 126 |
Pages of publication | 8406 - 8412 |
a | 10.1387 ± 0.0005 Å |
b | 14.0357 ± 0.0008 Å |
c | 19.3833 ± 0.0011 Å |
α | 90° |
β | 90.108 ± 0.002° |
γ | 90° |
Cell volume | 2758.3 ± 0.3 Å3 |
Cell temperature | 150 ± 1 K |
Ambient diffraction temperature | 150 ± 1 K |
Number of distinct elements | 8 |
Space group number | 7 |
Hermann-Mauguin space group symbol | P 1 c 1 |
Hall space group symbol | P -2yc |
Residual factor for all reflections | 0.0704 |
Residual factor for significantly intense reflections | 0.0526 |
Weighted residual factors for significantly intense reflections | 0.1014 |
Weighted residual factors for all reflections included in the refinement | 0.1168 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4112746.html
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