Information card for entry 7221674

Structure parameters

• Formula: C29 H21 B F2 N2 O
• Calculated formula: C29 H21 B F2 N2 O
• SMILES: [B]1(OC(=Cc2[n]1c1ccccc1cc2)c1ccc(N(c2ccccc2)c2ccccc2)cc1)(F)F
• Title of publication: Polymorphism and mechanochromic luminescence of a highly solid-emissive quinoline-β-ketone boron difluoride dye
• Authors of publication: Tan, Ronghua; Lin, Qifei; Wen, Ying; Xiao, Shuzhang; Wang, Sa; Zhang, Ronghua; Yi, Tao
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 35
• Pages of publication: 6674
• a: 17.149 ± 0.014 Å
• b: 8.78 ± 0.007 Å
• c: 17.692 ± 0.014 Å
• α: 90°
• β: 117.636 ± 0.008°
• γ: 90°
• Cell volume: 2360 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1784
• Residual factor for significantly intense reflections: 0.088
• Weighted residual factors for significantly intense reflections: 0.1776
• Weighted residual factors for all reflections included in the refinement: 0.2169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No