Information card for entry 4513774

Structure parameters

• Formula: C21 H24 F6 N3 P
• Calculated formula: C21 H24 F6 N3 P
• SMILES: n1(c2[n+](c3c1cccc3)c1ncccc1c(c2CCC)CCC)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: 8.0991 ± 0.0011 Å
• b: 11.7222 ± 0.0017 Å
• c: 22.981 ± 0.003 Å
• α: 90°
• β: 109.173 ± 0.006°
• γ: 90°
• Cell volume: 2060.8 ± 0.5 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1126
• Residual factor for significantly intense reflections: 0.0906
• Weighted residual factors for significantly intense reflections: 0.1636
• Weighted residual factors for all reflections included in the refinement: 0.1648
• Goodness-of-fit parameter for all reflections included in the refinement: 4.872
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No