Information card for entry 4116408

Structure parameters

• Common name: 98089b
• Formula: C57 H80 Cl3 Fe2 N8 O17
• Calculated formula: C56 H76 Cl3 Fe2 N8 O16
• Title of publication: Crystal Structure of a Synthetic High-Valent Complex with an Fe2(μ-O)2 Diamond Core. Implications for the Core Structures of Methane Monooxygenase Intermediate Q and Ribonucleotide Reductase Intermediate X
• Authors of publication: Hua-Fen Hsu; Yanhong Dong; Lijin Shu; Victor G. Young; Lawrence Que
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 5230 - 5237
• a: 17.5143 ± 0.0002 Å
• b: 18.7538 ± 0.0001 Å
• c: 20.7147 ± 0.0002 Å
• α: 90°
• β: 111.945 ± 0.001°
• γ: 90°
• Cell volume: 6310.95 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0783
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections: 0.1568
• Weighted residual factors for significantly intense reflections: 0.1465
• Goodness-of-fit parameter for all reflections: 1.04
• Goodness-of-fit parameter for significantly intense reflections: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No