Information card for entry 4112744

Structure parameters

• Formula: C60 H48 N Ni P3 S3 Se
• Calculated formula: C60 H48 N Ni P3 S3 Se
• SMILES: [Ni]12(Sc3c([P]2(c2c(S1)cccc2)c1c(S)cccc1)cccc3)[Se]c1ccccc1.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 10.6259 ± 0.0001 Å
• b: 15.5533 ± 0.0001 Å
• c: 17.0817 ± 0.0001 Å
• α: 87.7054 ± 0.0003°
• β: 73.0004 ± 0.0003°
• γ: 74.681 ± 0.0003°
• Cell volume: 2601.67 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No