Information card for entry 4332892

Structure parameters

• Common name: hein01
• Chemical name: hein01
• Formula: C58 H72 Co2 Fe4 O12 S4
• Calculated formula: C58 H72 Co2 Fe4 O12 S4
• Title of publication: Active-Site Models for Iron Hydrogenases: Reduction Chemistry of Dinuclear Iron Complexes
• Authors of publication: Aguirre de Carcer, Inigo; DiPasquale, Antonio; Rheingold, Arnold L.; Heinekey, D. Michael
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 20
• Pages of publication: 8000 - 8002
• a: 9.163 ± 0.006 Å
• b: 19.047 ± 0.013 Å
• c: 20.123 ± 0.014 Å
• α: 116.615 ± 0.009°
• β: 97.989 ± 0.011°
• γ: 95.037 ± 0.01°
• Cell volume: 3064 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No