Information card for entry 4072408

Structure parameters

• Formula: C34 H31 B
• Calculated formula: C34 H31 B
• SMILES: B(c1ccc2ccc3cccc4ccc1c2c34)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Impact of the Linker on the Electronic and Luminescent Properties of Diboryl Compounds: Molecules with Two BMes2Groups and the Peculiar Behavior of 1,6-(BMes2)2pyrene
• Authors of publication: Zhao, Shu-Bin; Wucher, Philipp; Hudson, Zachary M.; McCormick, Theresa M.; Liu, Xiang-Yang; Wang, Suning; Feng, Xiao-Dong; Lu, Zheng-Hong
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 24
• Pages of publication: 6446
• a: 8.567 ± 0.0009 Å
• b: 11.2119 ± 0.0012 Å
• c: 13.7498 ± 0.0015 Å
• α: 98.642 ± 0.001°
• β: 103.914 ± 0.001°
• γ: 98.317 ± 0.001°
• Cell volume: 1244.7 ± 0.2 ų
• Cell temperature: 453 ± 2 K
• Ambient diffraction temperature: 453 ± 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: 0.0949
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No