Information card for entry 1518623

Structure parameters

• Formula: C22 H18 B F2 N3 S
• Calculated formula: C22 H18 B F2 N3 S
• SMILES: [B]1(F)(N2C(=Nc3sc4cc(ccc4[n]13)C(C)(C)C)c1cccc3cccc2c13)F
• 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: 10.092 ± 0.004 Å
• b: 10.383 ± 0.004 Å
• c: 10.434 ± 0.004 Å
• α: 65.025 ± 0.004°
• β: 82.642 ± 0.004°
• γ: 75.499 ± 0.004°
• Cell volume: 959.2 ± 0.6 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: 0.1237
• Residual factor for significantly intense reflections: 0.1159
• Weighted residual factors for significantly intense reflections: 0.418
• Weighted residual factors for all reflections included in the refinement: 0.4223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No