Information card for entry 1506399

Structure parameters

• Common name: 152002
• Chemical name: Benzonitrile-BF3
• Formula: C7 H5 B F3 N
• Calculated formula: C7 H5 B F3 N
• SMILES: [B](F)(F)(F)[N]#Cc1ccccc1
• Title of publication: Condensed-phase effects on the structural properties of C6H5CN-BF3 and (CH3)3CCN-BF3: IR spectra, crystallography, and computations.
• Authors of publication: Phillips, J. A.; Giesen, D. J.; Wells, N. P.; Halfen, J. A.; Knutson, C. C.; Wrass, J. P.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2005
• Journal volume: 109
• Journal issue: 36
• Pages of publication: 8199 - 8208
• a: 17.404 ± 0.002 Å
• b: 8.678 ± 0.002 Å
• c: 4.856 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 733.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No