Information card for entry 4024728

Structure parameters

• Formula: C9 H7 B F2 N2
• Calculated formula: C9 H7 B F2 N2
• SMILES: [B]1(n2cccc2C=c2[n]1ccc2)(F)F
• Title of publication: The Smallest and One of the Brightest. Efficient Preparation and Optical Description of the Parent Borondipyrromethene System
• Authors of publication: Ismael J. Arroyo; Rongrong Hu; Gabriel Merino; Ben Zhong Tang; Eduardo Peña-Cabrera
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 5719 - 5722
• a: 10.0581 ± 0.0003 Å
• b: 10.0142 ± 0.0002 Å
• c: 16.9881 ± 0.0004 Å
• α: 90°
• β: 102.356 ± 0.003°
• γ: 90°
• Cell volume: 1671.47 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0329
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No