Information card for entry 4331527

Structure parameters

• Formula: C46 H42 Cl N4 O3 P2 Rh S
• Calculated formula: C46 H42 Cl N4 O3 P2 Rh S
• SMILES: [RhH]12(S(=O)(=O)C(=N[N]1=Cc1c2cc(Cl)cc1)N)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.O
• 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: 40.8268 ± 0.0009 Å
• b: 10.2807 ± 0.0002 Å
• c: 23.8179 ± 0.0005 Å
• α: 90°
• β: 120.13°
• γ: 90°
• Cell volume: 8646.3 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 8
• 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: 0.0732
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0924
• 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