Information card for entry 7102859

Structure parameters

• Common name: Compound B, X=CH2OH
• Formula: C11 H10 Fe2 O7 S2
• Calculated formula: C11 H9 Fe2 O7 S2
• Title of publication: Controlling carbon monoxide binding at di-iron units related to the iron-only hydrogenase sub-site.
• Authors of publication: Xu, Fenfen; Tard, Cédric; Wang, Xiufeng; Ibrahim, Saad K; Hughes, David L; Zhong, Wei; Zeng, Xirui; Luo, Qiuyan; Liu, Xiaoming; Pickett, Christopher J
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 5
• Pages of publication: 606 - 608
• a: 26.6984 ± 0.0014 Å
• b: 26.6984 ± 0.0014 Å
• c: 8.9118 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6352.4 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :1
• Hall space group symbol: I 4bw -1bw
• Residual factor for all reflections: 0.102
• Residual factor for significantly intense reflections: 0.0783
• Weighted residual factors for significantly intense reflections: 0.1502
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.217
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No