Information card for entry 4302922

Structure parameters

• Formula: C42 H82 B4 F16 Fe4 N6 O8 P4 S4
• Calculated formula: C42 H82 B4 F16 Fe4 N6 O8 P4 S4
• Title of publication: Biomimetic Model Featuring the NH Proton and Bridging Hydride Related to a Proposed Intermediate in Enzymatic H2 Production by Fe-Only Hydrogenase
• Authors of publication: Ming-Hsi Chiang; Yu-Chiao Liu; Shu-Ting Yang; Gene-Hsiang Lee
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 7604 - 7612
• a: 12.0713 ± 0.0005 Å
• b: 12.763 ± 0.0005 Å
• c: 14.1186 ± 0.0005 Å
• α: 107.99 ± 0.002°
• β: 94.04 ± 0.002°
• γ: 113.709 ± 0.002°
• Cell volume: 1846.32 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1225
• Residual factor for significantly intense reflections: 0.1031
• Weighted residual factors for significantly intense reflections: 0.2985
• Weighted residual factors for all reflections included in the refinement: 0.3227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No