Information card for entry 4119201

Structure parameters

• Common name: phenoxy(phenyl)(butadienyl)borane
• Chemical name: phenoxy(phenyl)((1E,3E)-1,2,3,4-tetraphenylbuta-1,3-dienyl)borane
• Formula: C40 H31 B O
• Calculated formula: C40 H31 B O
• SMILES: O(c1ccccc1)B(/C(=C(\C(=C\c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Mechanistic Studies on the Metal-Free Activation of Dihydrogen by Antiaromatic Pentarylboroles
• Authors of publication: Adrian Y. Houghton; Virve A. Karttunen; Cheng Fan; Warren E. Piers; Heikki M. Tuononen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 941 - 947
• a: 11.917 ± 0.0003 Å
• b: 19.611 ± 0.0003 Å
• c: 14.274 ± 0.0004 Å
• α: 90°
• β: 119.088 ± 0.002°
• γ: 90°
• Cell volume: 2915.15 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0838
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No