Information card for entry 7102858

Structure parameters

• Common name: Compound C, X=2-pyridinium
• Formula: C15 H12 B F4 Fe2 N O6 S2
• Calculated formula: C15 H12 B F4 Fe2 N O6 S2
• SMILES: [Fe]12([Fe]3([S]1CC(c1[nH+]cccc1)(C)C[S]23)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].[B](F)(F)(F)[F-]
• 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: 14.508 ± 0.0004 Å
• b: 11.7408 ± 0.0003 Å
• c: 13.0329 ± 0.0004 Å
• α: 90°
• β: 108.12°
• γ: 90°
• Cell volume: 2109.86 ± 0.1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 8
• 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: 0.0359
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No