Information card for entry 4513778

Structure parameters

• Formula: C18 H26 F6 N3 P
• Calculated formula: C18 H26 F6 N3 P
• SMILES: n1(c[n+](c(c1)C(=C\CCC)\CCC)c1ncccc1C)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: 8.1489 ± 0.0018 Å
• b: 17.045 ± 0.004 Å
• c: 15.403 ± 0.004 Å
• α: 90°
• β: 101.334 ± 0.012°
• γ: 90°
• Cell volume: 2097.7 ± 0.9 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.0841
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 3.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No