Information card for entry 7014499

Structure parameters

• Formula: C23 H18 Fe4 N2 O16 S4
• Calculated formula: C23 H18 Fe4 N2 O16 S4
• SMILES: [Fe]12([Fe]3([S]1CN(C[S]23)CCOC(=O)CC(=O)OCCN1C[S]2[Fe]3([Fe]2([S]3C1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(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: 11.678 ± 0.002 Å
• b: 13.501 ± 0.003 Å
• c: 22.62 ± 0.005 Å
• α: 76.07 ± 0.03°
• β: 81.03 ± 0.03°
• γ: 86.86 ± 0.03°
• Cell volume: 3418.6 ± 1.3 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: 0.0526
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No