Information card for entry 7106673

Structure parameters

• Formula: C21 H12 Fe2 N2 O6 S2
• Calculated formula: C21 H12 Fe2 N2 O6 S2
• SMILES: [Fe]12([Fe]3([S]1CN(C[S]23)c1ccc(cc1)C#Cc1cnccc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: A triad [FeFe] hydrogenase system for light-driven hydrogen evolution
• Authors of publication: Hong-Yan Wang; Gang Si; Wei-Ning Cao; Wen-Guang Wang; Zhi-Jun Li; Feng Wang; Chen-Ho Tung; Li-Zhu Wu
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 8406
• a: 7.7168 ± 0.0011 Å
• b: 9.1543 ± 0.0015 Å
• c: 31.506 ± 0.005 Å
• α: 90°
• β: 89.955 ± 0.005°
• γ: 90°
• Cell volume: 2225.6 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• 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: 0.0446
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No