Information card for entry 1507186

Structure parameters

• Chemical name: [4-(azulen-2-ylethynyl)phenyl][bis(2,4,6-trimethylphenyl]borane
• Formula: C36 H33 B
• Calculated formula: C36 H33 B
• SMILES: c1(c(cc(cc1C)C)C)B(c1c(cc(cc1C)C)C)c1ccc(cc1)C#Cc1cc2cccccc2c1
• Title of publication: Syntheses and tunable emission properties of 2-alkynyl azulenes.
• Authors of publication: Koch, Michael; Blacque, Olivier; Venkatesan, Koushik
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 6
• Pages of publication: 1580 - 1583
• a: 8.0978 ± 0.0002 Å
• b: 9.3709 ± 0.0003 Å
• c: 37.1641 ± 0.001 Å
• α: 83.125 ± 0.002°
• β: 83.815 ± 0.002°
• γ: 89.8 ± 0.002°
• Cell volume: 2783.45 ± 0.14 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.0648
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No