Information card for entry 7023994

Structure parameters

• Formula: C21 H21 B F2 N2 O2
• Calculated formula: C21 H21 B F2 N2 O2
• SMILES: [B]1([n]2c(cc(c2=C(c2ccc(C(=O)OC)cc2)c2n1c(cc2C)C)C)C)(F)F
• Title of publication: Discovery of polymorphism-dependent emission for crystalline boron-dipyrromethene dye.
• Authors of publication: Luo, Geng-Geng; Xia, Jiu-Xu; Fang, Kai; Zhao, Qing-Hua; Wu, Ji-Huai; Dai, Jing-Cao
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 46
• Pages of publication: 16268 - 16271
• a: 7.9124 ± 0.0013 Å
• b: 14.511 ± 0.002 Å
• c: 17.33 ± 0.003 Å
• α: 86.939 ± 0.003°
• β: 77.665 ± 0.003°
• γ: 75.267 ± 0.003°
• Cell volume: 1879.9 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1884
• Weighted residual factors for all reflections included in the refinement: 0.1934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No