Information card for entry 4086423

Structure parameters

• Formula: C38.25 H34.5 Cl2.5 Fe2 N2 O4 P2 S2
• Calculated formula: C38.25 H32 Cl2.5 Fe2 N2 O4 P2 S2
• Title of publication: Novel Ruthenium Phthalocyanine-Containing Model Complex for the Active Site of [FeFe]-Hydrogenases: Synthesis, Structural Characterization, and Catalytic H2Evolution
• Authors of publication: Song, Li-Cheng; Luo, Fei-Xian; Liu, Bei-Bei; Gu, Zhen-Chao; Tan, Hao
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 10
• Pages of publication: 1399
• a: 13.634 ± 0.004 Å
• b: 15.907 ± 0.005 Å
• c: 20.456 ± 0.007 Å
• α: 74.973 ± 0.009°
• β: 89.387 ± 0.012°
• γ: 66.619 ± 0.008°
• Cell volume: 3912 ± 2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0634
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No