Information card for entry 2201792

Structure parameters

• Chemical name: [2.2](2,7)Oxepinoparacyclophane-4,5-dicarbonitrile
• Formula: C18 H14 N2 O
• Calculated formula: C18 H14 N2 O
• SMILES: O1C2=C(C(=CC=C1CCc1ccc(CC2)cc1)C#N)C#N
• Title of publication: [2.2](2,7)Oxepinoparacyclophane-4,5-dicarbonitrile
• Authors of publication: Jones, Peter G.; Bubenitschek, Peter; Hopf, Henning; Witulski, Bernhard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 2
• Pages of publication: o218 - o219
• a: 6.494 ± 0.003 Å
• b: 23.899 ± 0.012 Å
• c: 8.783 ± 0.004 Å
• α: 90°
• β: 92.48 ± 0.04°
• γ: 90°
• Cell volume: 1361.8 ± 1.1 ų
• Cell temperature: 178 ± 2 K
• Ambient diffraction temperature: 178 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1419
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1679
• Weighted residual factors for all reflections included in the refinement: 0.2191
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes