Information card for entry 1515118

Structure parameters

• Formula: C12 H10 B N
• Calculated formula: C12 H10 B N
• SMILES: N1B(C=CC=C1)C#Cc1ccccc1
• Title of publication: BN-substituted diphenylacetylene: a basic model for conjugated π-systems containing the BN bond pair
• Authors of publication: Marwitz, Adam J. V.; Lamm, Ashley N.; Zakharov, Lev N.; Vasiliu, Monica; Dixon, David A.; Liu, Shih-Yuan
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 3
• Pages of publication: 825
• a: 23.388 ± 0.011 Å
• b: 31.934 ± 0.015 Å
• c: 5.423 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4050 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0946
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1198
• 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