Information card for entry 4326969

Structure parameters

• Formula: C49 H36 N6 O Ru S
• Calculated formula: C49 H36 N6 O Ru S
• SMILES: [Ru]123([s]4c5ccc4C(=c4[n]1c(cc4)C(=c1n3c(cc1)=C(c1[n]2c(cc1)=C5c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)(C#[O])N=N#N
• Title of publication: Ruthenium Complexes of Thiaporphyrin and Dithiaporphyrin
• Authors of publication: Chuan-Hung Chuang; Chen-Kuo Ou; Shan-Tung Liu; Anil Kumar; Wei-Min Ching; Pei-Chun Chiang; Mira Anne C. dela Rosa; Chen-Hsiung Hung
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 11947 - 11957
• a: 13.245 ± 0.001 Å
• b: 14.4126 ± 0.001 Å
• c: 15.1075 ± 0.0011 Å
• α: 68.807 ± 0.001°
• β: 71.687 ± 0.002°
• γ: 76.3 ± 0.001°
• Cell volume: 2527.8 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 0.739
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No