Information card for entry 4516018

Structure parameters

• Formula: C24 H28 Cl F6 N3 P Rh
• Calculated formula: C24 H28 Cl F6 N3 P Rh
• SMILES: [Rh]12345(Cl)([n]6c(n7c5c[n+](c7C)C)ccc5c6cccc5)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C.[P](F)(F)(F)(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: 9.1839 ± 0.0012 Å
• b: 27.796 ± 0.004 Å
• c: 9.7373 ± 0.0013 Å
• α: 90°
• β: 94.388 ± 0.004°
• γ: 90°
• Cell volume: 2478.4 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1078
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.1589
• Weighted residual factors for all reflections included in the refinement: 0.1709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No