Information card for entry 4115888

Structure parameters

• Formula: C45 H35 Fe N3 O2 P2 S
• Calculated formula: C45 H35 Fe N3 O2 P2 S
• SMILES: [Fe]1(Sc2ccccc2N1)(C#[O])(C#N)C#[O].P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Dinuclear and Mononuclear Iron(II)-Thiolate Complexes with Mixed CO/CN-Ligands: Synthetic Advances for Iron Sites of [Fe]-Only Hydrogenases
• Authors of publication: Wen-Feng Liaw; Nan-Hung Lee; Chien-Hong Chen; Chien-Ming Lee; Gene-Hsiang Lee; Shie-Ming Peng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 488 - 494
• a: 9.8985 ± 0.0001 Å
• b: 14.1558 ± 0.0002 Å
• c: 14.4381 ± 0.0002 Å
• α: 90.094 ± 0.001°
• β: 99.168 ± 0.001°
• γ: 92.304 ± 0.001°
• Cell volume: 1995.56 ± 0.04 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1219
• Residual factor for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections: 0.1338
• Weighted residual factors for significantly intense reflections: 0.1237
• Goodness-of-fit parameter for all reflections: 1.225
• Goodness-of-fit parameter for significantly intense reflections: 1.331
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No