Information card for entry 4326966

Structure parameters

• Formula: C50 H38 Cl3 N3 O Ru S
• Calculated formula: C50 H38 Cl3 N3 O Ru S
• SMILES: C(#[O])[Ru]123([s]4c5ccc4C(c4ccc(cc4)C)=c4[n]1c(cc4)C(c1ccc(cc1)C)=c1n3c(=C(c3[n]2c(=C5c2ccc(cc2)C)cc3)c2ccc(cc2)C)cc1)Cl.ClCCl
• 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: 21.5664 ± 0.0017 Å
• b: 17.0892 ± 0.0014 Å
• c: 15.4327 ± 0.0012 Å
• α: 90°
• β: 117.003 ± 0.001°
• γ: 90°
• Cell volume: 5067.7 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 0.729
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No