Information card for entry 7157476

Structure parameters

• Formula: C21 H26 Br Cl F6 N2 P Rh Se
• Calculated formula: C21 H26 Br Cl F6 N2 P Rh Se
• SMILES: Brc1cn2CC[Se](c3ccccc3)[Rh]3456([c]7([c]3([c]4([c]5([c]67C)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: 9.3467 ± 0.0019 Å
• b: 11.887 ± 0.002 Å
• c: 11.887 ± 0.002 Å
• α: 97.25°
• β: 97.072 ± 0.002°
• γ: 97.072 ± 0.002°
• Cell volume: 1287.2 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No