Information card for entry 4030641

Structure parameters

• Formula: C20 H14 N2
• Calculated formula: C20 H14 N2
• SMILES: N#CC1(C2=C(CCc3ccccc23)C2=CC=CC=CC12)C#N
• Title of publication: Substituted 5,6,11,12-tetradehydrodibenzo[a,e]cyclooctenes: syntheses, properties, and DFT studies of substituted Sondheimer-Wong diynes.
• Authors of publication: Xu, Feng; Peng, Lifen; Shinohara, Kenta; Morita, Takamoto; Yoshida, Suguru; Hosoya, Takamitsu; Orita, Akihiro; Otera, Junzo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 23
• Pages of publication: 11592 - 11608
• a: 9.3495 ± 0.0005 Å
• b: 10.1654 ± 0.0006 Å
• c: 16.1135 ± 0.0009 Å
• α: 99.921 ± 0.002°
• β: 105.683 ± 0.002°
• γ: 96.551 ± 0.002°
• Cell volume: 1431.4 ± 0.14 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 ± 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: 0.1353
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No