Information card for entry 4086426

Structure parameters

• Formula: C102 H112 Fe2 N10 O13 P2 Ru S2
• Calculated formula: C102 H112 Fe2 N10 O13 P2 Ru S2
• SMILES: [Ru]123(n4c5=Nc6[n]1c(=Nc1n2c(N=c2[n]3c(N=c4c3c5c(OCC(C)C)ccc3OCC(C)C)c3c2c(OCC(C)C)ccc3OCC(C)C)c2c1c(OCC(C)C)ccc2OCC(C)C)c1c6c(OCC(C)C)ccc1OCC(C)C)([n]1ccc(cc1)CN1[P]([Fe]23([Fe]4([P]1(c1ccccc1)c1ccccc1)([S]2CCC[S]34)(C#[O])C#[O])(C#[O])C#[O])(c1ccccc1)c1ccccc1)C#[O]
• 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: 16.5432 ± 0.0016 Å
• b: 32.515 ± 0.003 Å
• c: 20.7429 ± 0.0019 Å
• α: 90°
• β: 111.01 ± 0.001°
• γ: 90°
• Cell volume: 10415.9 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• 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: 0.0539
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No