Information card for entry 4080977

Structure parameters

• Formula: C8.5 H5 Cl Fe2 O7 S Se2
• Calculated formula: C8.5 H5 Cl Fe2 O7 S Se2
• 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: 31.221 ± 0.003 Å
• b: 6.931 ± 0.001 Å
• c: 29.758 ± 0.003 Å
• α: 90°
• β: 97.437 ± 0.004°
• γ: 90°
• Cell volume: 6385.2 ± 1.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No