Information card for entry 1554837

Structure parameters

• Formula: C49 H29 B F20 N O2 Rh
• Calculated formula: C49 H29 B F20 N O2 Rh
• SMILES: [Rh]123456([O]=C(OC2Cc2ccccc2c2[n]1cccc2)C)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: An efficient method for the preparation of styrene derivatives via Rh(III)-catalyzed direct C-H vinylation.
• Authors of publication: Otley, Kate D.; Ellman, Jonathan A.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 5
• Pages of publication: 1332 - 1335
• a: 12.2787 ± 0.0002 Å
• b: 24.2002 ± 0.0004 Å
• c: 15.5541 ± 0.0011 Å
• α: 90°
• β: 101.818 ± 0.007°
• γ: 90°
• Cell volume: 4523.9 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• 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: 0.0463
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No