Information card for entry 4331528

Structure parameters

• Formula: C44 H36 Cl2 N3 P2 Rh S
• Calculated formula: C44 H36 Cl2 N3 P2 Rh S
• SMILES: [Rh]12(Cl)(SC(=N[N]1=Cc1ccc(Cl)cc21)N)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Rhodium Assisted C−H Activation of Benzaldehyde Thiosemicarbazones and Their Oxidation via Activation of Molecular Oxygen
• Authors of publication: Acharyya, Rama; Dutta, Swati; Basuli, Falguni; Peng, Shie-Ming; Lee, Gene-Hsiang; Falvello, Larry R.; Bhattacharya, Samaresh
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 3
• Pages of publication: 1252 - 1259
• a: 23.8312 ± 0.0013 Å
• b: 17.1846 ± 0.001 Å
• c: 23.2866 ± 0.0012 Å
• α: 90°
• β: 120.433 ± 0.002°
• γ: 90°
• Cell volume: 8222.6 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1614
• Residual factor for significantly intense reflections: 0.1138
• Weighted residual factors for significantly intense reflections: 0.2876
• Weighted residual factors for all reflections included in the refinement: 0.324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No