Information card for entry 4513764

Structure parameters

• Formula: C20 H26 Cl F6 N3 O P Rh
• Calculated formula: C20 H26 Cl F6 N3 O P Rh
• SMILES: CN1C2N(C=C1)c1[n](c(OC)ccc1)[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: 15.666 ± 0.003 Å
• b: 7.2906 ± 0.0013 Å
• c: 21.328 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2436 ± 0.8 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 8
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.305
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No