Information card for entry 4330836

Structure parameters

• Formula: C137 H141 Fe8 O2.45 S10
• Calculated formula: C133.824 H100 Fe8 O2.4452 S10
• 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: 24.185 ± 0.004 Å
• b: 24.185 ± 0.004 Å
• c: 21.599 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12634 ± 4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 136
• Hermann-Mauguin space group symbol: P 42/m n m
• Hall space group symbol: -P 4n 2n
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.2187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No