Information card for entry 1518625

Structure parameters

• Formula: C18 H9 B Br F2 N3
• Calculated formula: C18 H9 B Br F2 N3
• SMILES: [B]1(F)(F)N2C(c3cccc4c(Br)ccc2c34)=C(c2cccc[n]12)C#N
• Title of publication: Diversity-Oriented Facile Access to Highly Fluorescent Membrane-Permeable Benz[c,d]indole N-Heteroarene BF2 Dyes.
• Authors of publication: Cheng, Chi; Gao, Naixun; Yu, Changjiang; Wang, Zhaoyun; Wang, Jun; Hao, Erhong; Wei, Yun; Mu, Xiaolong; Tian, Yanli; Ran, Chongzhao; Jiao, Lijuan
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 2
• Pages of publication: 278 - 281
• a: 9.1788 ± 0.0011 Å
• b: 9.5551 ± 0.0011 Å
• c: 9.9844 ± 0.0012 Å
• α: 87.602 ± 0.002°
• β: 71.441 ± 0.002°
• γ: 65.179 ± 0.001°
• Cell volume: 749.15 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0507
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No