Information card for entry 4516015

Structure parameters

• Formula: C29 H22 F3 N3 O3 S
• Calculated formula: C29 H22 F3 N3 O3 S
• SMILES: n1(c([n+]2c(c1)c(c(c1c2nc2c(c1)cccc2)c1ccccc1)c1ccccc1)C)C.S(=O)(=O)([O-])C(F)(F)F
• 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: 15.7722 ± 0.001 Å
• b: 8.8439 ± 0.0007 Å
• c: 23.3357 ± 0.0012 Å
• α: 90°
• β: 128.255 ± 0.003°
• γ: 90°
• Cell volume: 2556.1 ± 0.3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 6
• 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: 0.1052
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No