Information card for entry 7102857

Structure parameters

• Common name: Compound A, X=2-pyridine
• Formula: C14 H11 Fe2 N O5 S2
• Calculated formula: C14 H11 Fe2 N O5 S2
• SMILES: [Fe]123([Fe]4([S]1CC(c1cccc[n]31)(C)C[S]24)(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: 9.5512 ± 0.0006 Å
• b: 11.9757 ± 0.0008 Å
• c: 14.9165 ± 0.001 Å
• α: 90°
• β: 93.128 ± 0.001°
• γ: 90°
• Cell volume: 1703.64 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0254
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections included in the refinement: 0.0575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No