Information card for entry 7103268

Structure parameters

• Common name: monoiron complex
• Formula: C12 H14 Fe N2 O2 S2
• Calculated formula: C12 H14 Fe N2 O2 S2
• SMILES: [Fe]123(SCC[N]3(Cc3cccc[n]23)CCS1)(C#[O])C#[O]
• Title of publication: The iron centre of the cluster-free hydrogenase (Hmd): low-spin Fe(II) or low-spin Fe(0)?
• Authors of publication: Wang, Xiufeng; Li, Zhimei; Zeng, Xirui; Luo, Qiuyan; Evans, David J; Pickett, Christopher J; Liu, Xiaoming
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 30
• Pages of publication: 3555 - 3557
• a: 7.1525 ± 0.0011 Å
• b: 7.6915 ± 0.0012 Å
• c: 13.464 ± 0.002 Å
• α: 91.659 ± 0.002°
• β: 95.127 ± 0.002°
• γ: 109.733 ± 0.001°
• Cell volume: 693.05 ± 0.18 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0588
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No