Information card for entry 4329783

Structure parameters

• Formula: C12 H11 Fe N O5 S
• Calculated formula: C12 H11 Fe N O5 S
• SMILES: [Fe]12(SC(=O)C)([OH]Cc3[n]1c(ccc3)CC2=O)(C#[O])C#[O]
• Title of publication: Biomimetic Models for the Active Site of [Fe]Hydrogenase Featuring an Acylmethyl(hydroxymethyl)pyridine Ligand
• Authors of publication: Li-Cheng Song; Zhao-Jun Xie; Miao-Miao Wang; Gao-Yu Zhao; Hai-Bin Song
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 7466 - 7468
• a: 7.732 ± 0.012 Å
• b: 8.188 ± 0.012 Å
• c: 10.99 ± 0.017 Å
• α: 98.916 ± 0.015°
• β: 103.93 ± 0.03°
• γ: 94.99 ± 0.03°
• Cell volume: 661.5 ± 1.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.0539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No