Information card for entry 1517883

Structure parameters

• Formula: C36 H36 B N
• Calculated formula: C36 H36 B N
• SMILES: N(c1ccc(cc1)B(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(c1ccccc1)c1ccccc1
• Title of publication: Optical and electronic properties of air-stable organoboron compounds with strongly electron-accepting bis(fluoromesityl)boryl groups
• Authors of publication: Zhang, Zuolun; Edkins, Robert M.; Nitsch, Jörn; Fucke, Katharina; Steffen, Andreas; Longobardi, Lauren E.; Stephan, Douglas W.; Lambert, Christoph; Marder, Todd B.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 308
• a: 8.8391 ± 0.0003 Å
• b: 34.0268 ± 0.0011 Å
• c: 9.5807 ± 0.0003 Å
• α: 90°
• β: 100.72 ± 0.001°
• γ: 90°
• Cell volume: 2831.26 ± 0.16 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0575
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No