Information card for entry 4086424

Structure parameters

• Formula: C33 H42 Cl3 N4 O4
• Calculated formula: C33 H42 Cl3 N4 O4
• 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: 7.949 ± 0.004 Å
• b: 14.096 ± 0.007 Å
• c: 15.683 ± 0.008 Å
• α: 87.595 ± 0.009°
• β: 82.722 ± 0.009°
• γ: 77.709 ± 0.008°
• Cell volume: 1703 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1256
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.162
• Weighted residual factors for all reflections included in the refinement: 0.1899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No