Information card for entry 4513763

Structure parameters

• Formula: C19 H24 Cl F6 N3 P Rh
• Calculated formula: C19 H24 Cl F6 N3 P Rh
• SMILES: C12N(C)C=CN1c1cccc[n]1[Rh]1345=2([c]2([c]1([c]3([c]4([c]52C)C)C)C)C)Cl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Switching of “Rollover Pathway” in Rhodium(III)-Catalyzed C‒H Activation of Chelating Molecules
• Authors of publication: Ghorai, Debasish; Dutta, Champak; Choudhury, Joyanta
• Journal of publication: ACS Catalysis
• Year of publication: 2015
• Pages of publication: 709
• a: 7.8557 ± 0.0002 Å
• b: 11.6834 ± 0.0004 Å
• c: 13.6223 ± 0.0004 Å
• α: 103.37 ± 0.001°
• β: 94.785 ± 0.001°
• γ: 101.888 ± 0.001°
• Cell volume: 1178.97 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0352
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No