Information card for entry 7713427

Structure parameters

• Formula: C19.25 H18.5 Cl0.5 Fe I N O4 S
• Calculated formula: C19.25 H18.5 Cl0.5 Fe I N O4 S
• Title of publication: Structural and functional biomimetics of [Fe]-hydrogenase featuring a mono-, di- or tetrasubstituted pyridine ligand with a <i>fac</i>-C, N, and S ligation.
• Authors of publication: Song, Li-Cheng; Zhang, Zhen-Qing; Liu, Bei-Bei
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• Journal volume: 52
• Journal issue: 27
• Pages of publication: 9215 - 9228
• a: 9.4758 ± 0.0004 Å
• b: 9.5929 ± 0.0004 Å
• c: 12.9156 ± 0.0005 Å
• α: 68.567 ± 0.001°
• β: 83.093 ± 0.001°
• γ: 85.975 ± 0.002°
• Cell volume: 1084.47 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No