Information card for entry 4329481

Structure parameters

• Formula: C51 H38 Cl I3 O3 P2 Ru
• Calculated formula: C51 H38 Cl I3 O3 P2 Ru
• SMILES: [Ru]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)(Cl)(Oc2c(O1)c1ccccc1c1ccccc21)C#[O].[I-](I)I
• Title of publication: Electronic Structures of Ruthenium and Osmium Complexes of 9,10-Phenanthrenequinone
• Authors of publication: Manas Kumar Biswas; Sarat Chandra Patra; Amarendra Nath Maity; Shyue-Chu Ke; Nirmal Das Adhikary; Prasanta Ghosh
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 6687 - 6699
• a: 13.2074 ± 0.0003 Å
• b: 14.1428 ± 0.0003 Å
• c: 25.2055 ± 0.0005 Å
• α: 90°
• β: 90.265 ± 0.001°
• γ: 90°
• Cell volume: 4708.08 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0267
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0532
• Weighted residual factors for all reflections included in the refinement: 0.0545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No