Information card for entry 4513773

Structure parameters

• Formula: C29 H23 F6 N4 P
• Calculated formula: C29 H23 F6 N4 P
• SMILES: c12c(c(c3c([n+]2ccn1C)nc1c(c3)cccc1)c1ccccc1)c1ccccc1.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: 12.1221 ± 0.0004 Å
• b: 9.8286 ± 0.0003 Å
• c: 21.8422 ± 0.0007 Å
• α: 90°
• β: 93.81 ± 0.002°
• γ: 90°
• Cell volume: 2596.6 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1129
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.1735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No