Information card for entry 4129133

Structure parameters

• Formula: C30 H34 B Cl2 F3 Mo N10 O
• Calculated formula: C30 H34 B Cl2 F3 Mo N10 O
• SMILES: [Mo]123([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)([n]1ccc(N(C)C)cc1)[CH]1=[CH]3C=C(N(C1c1ccccc1)C)C(F)(F)F.ClCCl
• Title of publication: Molybdenum-Promoted Synthesis of Isoquinuclidines with Bridgehead CF₃ Groups.
• Authors of publication: Wilde, Justin H.; Smith, Jacob A.; Dickie, Diane A.; Harman, W. Dean
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 47
• Pages of publication: 18890 - 18899
• a: 15.5566 ± 0.0011 Å
• b: 25.0893 ± 0.0016 Å
• c: 19.727 ± 0.002 Å
• α: 90°
• β: 102.353 ± 0.002°
• γ: 90°
• Cell volume: 7521.3 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.1101
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No