Information card for entry 4516017

Structure parameters

• Formula: C24 H22 F6 N3 P
• Calculated formula: C24 H22 F6 N3 P
• Title of publication: To "Rollover" or Not? Stereoelectronically Guided C-H Functionalization Pathways from Rhodium-Abnormal NHC Intermediates.
• Authors of publication: Dutta, Champak; Ghorai, Debasish; Choudhury, Joyanta
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 2
• Pages of publication: 1614 - 1620
• a: 24.1002 ± 0.001 Å
• b: 15.1276 ± 0.0006 Å
• c: 13.5007 ± 0.0006 Å
• α: 90°
• β: 116.068 ± 0.002°
• γ: 90°
• Cell volume: 4421.4 ± 0.3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• 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: 0.1074
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1862
• Weighted residual factors for all reflections included in the refinement: 0.2046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.313
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No