Information card for entry 4115889

Structure parameters

• Formula: C50 H45 Fe N6 O2 P2 S2
• Calculated formula: C50 H45 Fe N6 O2 P2 S2
• 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: 24.4494 ± 0.0003 Å
• b: 12.2321 ± 0.0002 Å
• c: 31.6646 ± 0.0003 Å
• α: 90°
• β: 96.737 ± 0.001°
• γ: 90°
• Cell volume: 9404.5 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0857
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections: 0.1484
• Weighted residual factors for significantly intense reflections: 0.1323
• Goodness-of-fit parameter for all reflections: 1.063
• Goodness-of-fit parameter for significantly intense reflections: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No