Information card for entry 4027008

Structure parameters

• Formula: C36 H37 B Cl2 N2 O
• Calculated formula: C36 H37 B Cl2 N2 O
• SMILES: [n]12c(c3ccccc3[B]1(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[nH]c1cccc3cccc2c13.C(Cl)Cl.O
• Title of publication: Synthesis and Photophysical Properties of Aryl-Substituted 2-Borylbenzaldimines and Their Extended π-Conjugated Congeners
• Authors of publication: Benedikt Neue; Roland Fröhlich; Birgit Wibbeling; Aiko Fukazawa; Atsushi Wakamiya; Shigehiro Yamaguchi; Ernst-Ulrich Würthwein
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 2176 - 2184
• a: 9.2141 ± 0.0002 Å
• b: 11.7224 ± 0.0003 Å
• c: 14.3987 ± 0.0004 Å
• α: 90.686 ± 0.001°
• β: 101.238 ± 0.001°
• γ: 92.383 ± 0.001°
• Cell volume: 1523.76 ± 0.07 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0801
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.1825
• Weighted residual factors for all reflections included in the refinement: 0.1909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No