Information card for entry 4325346

Structure parameters

• Formula: C35 H32 Fe N O3 P S
• Calculated formula: C35 H32 Fe N O3 P S
• SMILES: [Fe]1(Sc2c(cc(cc2C)C)C)([P](c2ccccc2)(c2ccccc2)c2ccccc2)(Oc2[n]1c(ccc2)C)(C#[O])C#[O]
• Title of publication: Synthesis and Characterization of a Series of Model Complexes of the Active Site of [Fe]-Hydrogenase (Hmd)
• Authors of publication: Dafa Chen; Annegret Ahrens-Botzong; Volker Schünemann; Rosario Scopelliti; Xile Hu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 5249 - 5257
• a: 15.649 ± 0.003 Å
• b: 13.89 ± 0.002 Å
• c: 14.8057 ± 0.0013 Å
• α: 90°
• β: 102.833 ± 0.01°
• γ: 90°
• Cell volume: 3137.8 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0997
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No