Information card for entry 7157477

Structure parameters

• Formula: C21 H26 Br Cl F6 N2 P Rh S
• Calculated formula: C21 H26 Br Cl F6 N2 P Rh S
• SMILES: Brc1cn2CC[S](c3ccccc3)[Rh]3456([c]7([c]6([c]5([c]4([c]37C)C)C)C)C)(Cl)[n]2c1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Half-sandwich (η⁵-Cp*)Rh(iii) complexes of pyrazolated organo-sulfur/selenium/tellurium ligands: efficient catalysts for base/solvent free C-N coupling of chloroarenes under aerobic conditions.
• Authors of publication: Sharma, Charu; Srivastava, Avinash Kumar; Sharma, Kamal Nayan; Joshi, Raj Kumar
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 18
• Pages of publication: 3599 - 3606
• a: 12.562 ± 0.003 Å
• b: 11.151 ± 0.002 Å
• c: 19.041 ± 0.004 Å
• α: 90°
• β: 91.874 ± 0.003°
• γ: 90°
• Cell volume: 2665.8 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 9
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No