Information card for entry 2233262

Structure parameters

• Chemical name: (2,4,6-Trimethylphenyl)boronic acid–triphenylphosphine oxide (1/1)
• Formula: C27 H28 B O3 P
• Calculated formula: C27 H28 B O3 P
• SMILES: B(c1c(cc(cc1C)C)C)(O)O.c1(ccccc1)P(=O)(c1ccccc1)c1ccccc1
• Title of publication: (2,4,6-Trimethylphenyl)boronic acid–triphenylphosphine oxide (1/1)
• Authors of publication: Roşca, Sorin; Olaru, Marian; Raţ, Ciprian I.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o31
• a: 12.218 ± 0.004 Å
• b: 12.339 ± 0.004 Å
• c: 16.983 ± 0.005 Å
• α: 90°
• β: 95.651 ± 0.005°
• γ: 90°
• Cell volume: 2547.9 ± 1.4 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• 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: 0.102
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes