Information card for entry 4513765

Structure parameters

• Formula: C25 H29 Cl F6 N4 P Rh
• Calculated formula: C25 H29 Cl F6 N4 P Rh
• SMILES: C12N(C)C=CN1c1ccc3c(cccc3)[n]1[Rh]1345=2([c]2([c]5([c]4([c]3([c]12C)C)C)C)C)Cl.C(#N)C.[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: 30.566 ± 0.004 Å
• b: 8.1625 ± 0.0012 Å
• c: 22.272 ± 0.003 Å
• α: 90°
• β: 98.215 ± 0.006°
• γ: 90°
• Cell volume: 5499.7 ± 1.3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No