Information card for entry 4030643

Structure parameters

• Formula: C13 H10 N2 O
• Calculated formula: C13 H10 N2 O
• SMILES: Oc1ccc2C(=C(C#N)C#N)CCCc2c1
• 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: 7.3806 ± 0.0008 Å
• b: 16.057 ± 0.002 Å
• c: 9.1541 ± 0.001 Å
• α: 90°
• β: 109.663 ± 0.004°
• γ: 90°
• Cell volume: 1021.6 ± 0.2 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No