Information card for entry 7102855

Structure parameters

• Common name: Compound A, X=CH2NH2
• Formula: C12 H14 Fe2 N2 O5 S2
• Calculated formula: C12 H15 Fe2 N2 O5 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: 17.9779 ± 0.0012 Å
• b: 9.6907 ± 0.0007 Å
• c: 9.6462 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1680.55 ± 0.19 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0558
• Weighted residual factors for all reflections included in the refinement: 0.0573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No