Information card for entry 7713426

Structure parameters

• Formula: C25 H25 Fe I N O2 S2
• Calculated formula: C25 H25 Fe I N O2 S2
• 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: 11.542 ± 0.002 Å
• b: 14.232 ± 0.003 Å
• c: 15.228 ± 0.003 Å
• α: 90°
• β: 97.2 ± 0.03°
• γ: 90°
• Cell volume: 2481.7 ± 0.9 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113.15 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: 0.0441
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No