Information card for entry 4080976

Structure parameters

• Formula: C19 H15 Fe2 O5 P S Se2
• Calculated formula: C19 H15 Fe2 O5 P S Se2
• SMILES: [Se]12[Fe]3([Se]([Fe]13([PH](c1ccccc1)c1ccccc1)(C#[O])C#[O])CSC2)(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: 7.7126 ± 0.0015 Å
• b: 11.104 ± 0.002 Å
• c: 13.625 ± 0.003 Å
• α: 102.41 ± 0.03°
• β: 99.05 ± 0.03°
• γ: 92.51 ± 0.03°
• Cell volume: 1121.8 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1642
• Weighted residual factors for all reflections included in the refinement: 0.167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No