Information card for entry 4080970

Structure parameters

• Formula: C20 H17 Fe2 O7 P Se2
• Calculated formula: C20 H17 Fe2 O7 P Se2
• SMILES: [Se]12[Fe]3([Se]([Fe]13([P](OC)(c1ccccc1)c1ccccc1)(C#[O])C#[O])COC2)(C#[O])(C#[O])C#[O]
• 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: 8.2079 ± 0.0016 Å
• b: 10.782 ± 0.002 Å
• c: 13.742 ± 0.003 Å
• α: 99.86 ± 0.03°
• β: 95.2 ± 0.03°
• γ: 100.43 ± 0.03°
• Cell volume: 1169.1 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0516
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No