Information card for entry 7713428

Structure parameters

• Formula: C16.75 H13.5 Cl1.5 Fe I N O3 S
• Calculated formula: C16.75 H13.5 Cl1.5 Fe I N O3 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: 11.351 ± 0.002 Å
• b: 11.456 ± 0.002 Å
• c: 15.536 ± 0.003 Å
• α: 93.98 ± 0.03°
• β: 110.38 ± 0.03°
• γ: 91.02 ± 0.03°
• Cell volume: 1887.3 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113.15 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: 0.0473
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 0.886
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No