Information card for entry 7152227

Structure parameters

• Formula: C20 H16 B F2 N3
• Calculated formula: C20 H16 B F2 N3
• SMILES: [B]1(F)(F)[n]2cccc2=C(c2ccc(cc2)C)c2ccc(c3ccc[nH]3)n12
• 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: 8.162 ± 0.003 Å
• b: 8.55 ± 0.003 Å
• c: 12.743 ± 0.005 Å
• α: 82.561 ± 0.004°
• β: 81.071 ± 0.004°
• γ: 72.465 ± 0.004°
• Cell volume: 834.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1195
• Residual factor for significantly intense reflections: 0.1015
• Weighted residual factors for significantly intense reflections: 0.3297
• Weighted residual factors for all reflections included in the refinement: 0.3389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No