Information card for entry 4302131

Structure parameters

• Formula: C88 H107 Fe2 K2 N5 O15 P4
• Calculated formula: C87.9988 H106.998 Fe2 K2 N4.9994 O15 P4
• Title of publication: Coordination Chemistry of [HFe(CN)2(CO)3]- and Its Derivatives: Toward a Model for the Iron Subsite of the [NiFe]-Hydrogenases
• Authors of publication: C. Matthew Whaley; Thomas B. Rauchfuss; Scott R. Wilson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 4462 - 4469
• a: 17.4781 ± 0.0013 Å
• b: 13.9037 ± 0.001 Å
• c: 38.042 ± 0.003 Å
• α: 90°
• β: 98.571 ± 0.004°
• γ: 90°
• Cell volume: 9141.4 ± 1.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2439
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1886
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No