Information card for entry 7102856

Structure parameters

• Common name: Compound B, X=NH2
• Formula: C11 H11 Fe2 N O6 S2
• Calculated formula: C11 H11 Fe2 N O6 S2
• SMILES: [Fe]12([Fe]3([S]1CC(C[S]23)(C)CN)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• 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: 26.7146 ± 0.0011 Å
• b: 26.7146 ± 0.0011 Å
• c: 8.8972 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6349.7 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No