Information card for entry 7020022

Structure parameters

• Formula: C69 H42 Cl2 Fe8 O20 S4
• Calculated formula: C69 H42 Cl2 Fe8 O20 S4
• Title of publication: Three diiron complexes bearing an aromatic ring as mimics of the diiron subunit of [FeFe]-hydrogenase: synthesis, electron transfer and coupled chemical reactions.
• Authors of publication: Zhao, Jia; Wei, Zhenhong; Zeng, Xianghua; Liu, Xiaoming
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 36
• Pages of publication: 11125 - 11133
• a: 11.702 ± 0.002 Å
• b: 16.02 ± 0.003 Å
• c: 20.25 ± 0.004 Å
• α: 90°
• β: 100.585 ± 0.002°
• γ: 90°
• Cell volume: 3731.6 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No