Information card for entry 4080971

Structure parameters

• Formula: C28 H28 Fe2 N2 O6 Se2
• Calculated formula: C28 H28 Fe2 N2 O6 Se2
• SMILES: [Se]12[Fe]3([Se]([Fe]13(C#[O])(C#[O])=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)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: 24.751 ± 0.004 Å
• b: 24.751 ± 0.004 Å
• c: 8.7198 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4626.2 ± 1.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0857
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.1859
• Weighted residual factors for all reflections included in the refinement: 0.196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No