Information card for entry 7112283

Structure parameters

• Formula: C22 H24 B Br F2 N2
• Calculated formula: C22 H24 B Br F2 N2
• SMILES: Brc1c(c2n([B]([n]3c(c(c(c3=C2c2ccccc2C)C)CC)C)(F)F)c1C)C
• Title of publication: Axially chiral BODIPYs.
• Authors of publication: Lerrick, Reinner I.; Winstanley, Thomas P. L.; Haggerty, Karen; Wills, Corinne; Clegg, William; Harrington, Ross W.; Bultinck, Patrick; Herrebout, Wouter; Benniston, Andrew C.; Hall, Michael J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2014
• Journal volume: 50
• Journal issue: 36
• Pages of publication: 4714 - 4716
• a: 11.2831 ± 0.0003 Å
• b: 11.2485 ± 0.0002 Å
• c: 15.7815 ± 0.0004 Å
• α: 90°
• β: 92.037 ± 0.002°
• γ: 90°
• Cell volume: 2001.69 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0447
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No