Information card for entry 7152230

Structure parameters

• Formula: C22 H21 N3
• Calculated formula: C22 H21 N3
• SMILES: c1ccc(C(c2c(cc(cc2C)C)C)=c2ccc(c3ccc[nH]3)n2)[nH]1
• 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: 9.481 ± 0.006 Å
• b: 12.32 ± 0.008 Å
• c: 17.351 ± 0.011 Å
• α: 70.679 ± 0.008°
• β: 80.779 ± 0.009°
• γ: 83.598 ± 0.009°
• Cell volume: 1884 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.228
• Residual factor for significantly intense reflections: 0.1705
• Weighted residual factors for significantly intense reflections: 0.5341
• Weighted residual factors for all reflections included in the refinement: 0.5599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No