Information card for entry 7213442

Structure parameters

• Chemical name: 1,1-dicyano-2-(8'-methoxynaphth-1'-yl)ethene
• Formula: C15 H10 N2 O
• Calculated formula: C15 H10 N2 O
• SMILES: O(c1cccc2cccc(c12)C=C(C#N)C#N)C
• Title of publication: Attractive and repulsive effects in the interactions between electron-rich and electron-deficient groups in peri-substituted naphthalenes
• Authors of publication: O’Leary, Jane; Bell, Paul C.; Wallis, John D.; Schweizer, W. Bernd
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2001
• Journal issue: 2
• Pages of publication: 133
• a: 6.5046 ± 0.0003 Å
• b: 17.5411 ± 0.0007 Å
• c: 10.3306 ± 0.0003 Å
• α: 90°
• β: 99.499 ± 0.002°
• γ: 90°
• Cell volume: 1162.54 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0606
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections: 0.1248
• Weighted residual factors for significantly intense reflections: 0.1135
• Goodness-of-fit parameter for all reflections: 1.058
• Goodness-of-fit parameter for significantly intense reflections: 1.114
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No