Information card for entry 4331526

Structure parameters

• Formula: C45 H38.5 N4.5 O2 P2 Rh S
• Calculated formula: C45 H38.5 N4.5 O2 P2 Rh S
• SMILES: [RhH]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)c3cc(N(=O)=O)ccc3C=[N]1N=C(N)S2.N#CC
• 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: 13.611 ± 0.002 Å
• b: 16.166 ± 0.003 Å
• c: 19.4501 ± 0.0018 Å
• α: 94.918 ± 0.011°
• β: 101.705 ± 0.009°
• γ: 101.074 ± 0.018°
• Cell volume: 4077.9 ± 1.1 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1058
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No