Information card for entry 4330835

Structure parameters

• Formula: C114 H112 Fe2 O2 S2
• Calculated formula: C114 H80 Fe2 O2 S2
• Title of publication: A Nitrogenase Cluster Model [Fe8S6O] with an Oxygen Unsymmetrically Bridging Two Proto-Fe4S3 Cubes: Relevancy to the Substrate Binding Mode of the FeMo Cofactor
• Authors of publication: Shun Ohta; Yasuhiro Ohki; Takayoshi Hashimoto; Roger E. Cramer; Kazuyuki Tatsumi
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 11217 - 11219
• a: 12.18 ± 0.004 Å
• b: 13.639 ± 0.005 Å
• c: 15.188 ± 0.005 Å
• α: 103.061 ± 0.003°
• β: 95.26 ± 0.003°
• γ: 109.54 ± 0.004°
• Cell volume: 2277.5 ± 1.4 ų
• Cell temperature: 173.1 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No