Information card for entry 7152228

Structure parameters

• Formula: C22 H20 B F2 N3
• Calculated formula: C22 H20 B F2 N3
• SMILES: [B]1(F)(F)[n]2cccc2=C(c2ccc(c3ccc[nH]3)n12)c1c(cc(cc1C)C)C
• Title of publication: Synthesis of pyrrolyldipyrrinato BF(2) complexes by oxidative nucleophilic substitution of boron dipyrromethene with pyrrole.
• Authors of publication: Zhang, Min; Hao, Erhong; Zhou, Jinyuan; Yu, Changjiang; Bai, Guifeng; Wang, Fengyun; Jiao, Lijuan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 10
• Pages of publication: 2139 - 2145
• a: 10.0277 ± 0.0007 Å
• b: 17.2775 ± 0.0012 Å
• c: 11.1652 ± 0.0008 Å
• α: 90°
• β: 94.161 ± 0.001°
• γ: 90°
• Cell volume: 1929.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0684
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1624
• Weighted residual factors for all reflections included in the refinement: 0.1858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No