Information card for entry 1515117

Structure parameters

• Formula: C10 H10 B2 N2
• Calculated formula: C10 H10 B2 N2
• SMILES: N1C=CC=CB1C#CB1C=CC=CN1
• 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: 19.076 ± 0.006 Å
• b: 9.301 ± 0.003 Å
• c: 10.997 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1951.2 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1157
• 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