Information card for entry 7152229

Structure parameters

• Formula: C23 H20 B F2 N3 O
• Calculated formula: C23 H20 B F2 N3 O
• SMILES: [B]1(F)(F)[n]2cccc2=C(c2ccc(c3ccc(C=O)[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: 36.086 ± 0.017 Å
• b: 13.768 ± 0.007 Å
• c: 7.995 ± 0.004 Å
• α: 90°
• β: 95.653 ± 0.006°
• γ: 90°
• Cell volume: 3953 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.315
• Residual factor for significantly intense reflections: 0.2648
• Weighted residual factors for significantly intense reflections: 0.7374
• Weighted residual factors for all reflections included in the refinement: 0.7801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No