Information card for entry 4302132

Structure parameters

• Formula: C31 H52 Fe K2 N4 O14
• Calculated formula: C31 H52 Fe K2 N4 O14
• SMILES: C([FeH](C#N)(C#[N][K]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)[N]#CC)(C#[O])C#[O])#[N][K]12345[O]CC[O]3CC[O]2CC[O]1CC[O]4CC[O]5CC
• Title of publication: Coordination Chemistry of [HFe(CN)2(CO)3]- and Its Derivatives: Toward a Model for the Iron Subsite of the [NiFe]-Hydrogenases
• Authors of publication: C. Matthew Whaley; Thomas B. Rauchfuss; Scott R. Wilson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 4462 - 4469
• a: 8.7717 ± 0.001 Å
• b: 14.1549 ± 0.0016 Å
• c: 16.3775 ± 0.0019 Å
• α: 90°
• β: 92.529 ± 0.007°
• γ: 90°
• Cell volume: 2031.5 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1479
• Residual factor for significantly intense reflections: 0.1002
• Weighted residual factors for significantly intense reflections: 0.2489
• Weighted residual factors for all reflections included in the refinement: 0.281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No