Information card for entry 4080973

Structure parameters

• Formula: C40.5 H35.5 Cl1.5 Fe4 N2 O12 P Se4
• Calculated formula: C40.5 H35.5 Cl1.5 Fe4 N2 O12 P Se4
• Title of publication: Synthesis, Structures, and Some Properties of Diiron Oxadiselenolate (ODSe) and Thiodiselenolate (TDSe) Complexes as Models for the Active Site of [FeFe]-Hydrogenases
• Authors of publication: Song, Li-Cheng; Gai, Bin; Feng, Zhan-Heng; Du, Zong-Qiang; Xie, Zhao-Jun; Sun, Xiao-Jing; Song, Hai-Bin
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 13
• Pages of publication: 3673
• a: 11.455 ± 0.002 Å
• b: 13.44 ± 0.003 Å
• c: 17.991 ± 0.004 Å
• α: 80.46 ± 0.03°
• β: 74.38 ± 0.03°
• γ: 77.01 ± 0.03°
• Cell volume: 2582.9 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0978
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.2087
• Weighted residual factors for all reflections included in the refinement: 0.2294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No