Information card for entry 7014500

Structure parameters

• Formula: C32 H30 Fe2 N O9 P S2
• Calculated formula: C32 H30 Fe2 N O9 P S2
• SMILES: [Fe]12([Fe]3([S]1CN(C[S]23)CCOC(=O)CC(=O)OCC)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Synthetic and structural studies on new diiron azadithiolate (ADT)-type model compounds for active site of [FeFe]hydrogenases.
• Authors of publication: Song, Li-Cheng; Xie, Zhao-Jun; Liu, Xu-Feng; Ming, Jiang-Bo; Ge, Jian-Hua; Zhang, Xiao-Guang; Yan, Tian-Ying; Gao, Peng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 4
• Pages of publication: 837 - 846
• a: 9.6024 ± 0.0019 Å
• b: 13.745 ± 0.003 Å
• c: 26.295 ± 0.005 Å
• α: 90°
• β: 99.03 ± 0.03°
• γ: 90°
• Cell volume: 3427.5 ± 1.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No