Information card for entry 8106753

Structure parameters

• Formula: C19 H18 B F3 N2
• Calculated formula: C19 H18 B F3 N2
• SMILES: [B]1(F)(F)[n]2c(cc(c2=C(c2c(cc(C)n12)C)c1ccc(cc1)F)C)C
• Title of publication: Crystal structure of 5,5-difluoro-10-(4-fluorophenyl)-1,3,7,9-tetramethyl-5H-4l4,5l4-dipyrrolo[1,2-c:2′,1′-f][1,3,2]diazaborinine - a Z′ = 3 structure, C19H18B2F3N2
• Authors of publication: Liu, Yingfan; Yan, Ming; Li, Xiaochuan; Li, Yajuan; Son, Young-A
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 6
• Pages of publication: 1013 - 1015
• a: 10.8885 ± 0.0006 Å
• b: 13.9767 ± 0.0008 Å
• c: 18.133 ± 0.001 Å
• α: 79.3484 ± 0.0019°
• β: 86.2213 ± 0.0009°
• γ: 73.461 ± 0.002°
• Cell volume: 2599.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1344
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 0.801
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No