Information card for entry 7204364

Structure parameters

• Chemical name: 3-(8-methoxynaphth-1-yl)-prop-2-ynenitrile
• Formula: C14 H9 N O
• Calculated formula: C14 H9 N O
• SMILES: O(c1cccc2cccc(c12)C#CC#N)C
• Title of publication: Interactions between alkynes and methoxy or dimethylamino groups in peri-naphthalene systems
• Authors of publication: Bell, Paul C.; Skranc, Wolfgang; Formosa, Xavier; O'Leary, Jane; Wallis, John D.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2002
• Journal issue: 5
• Pages of publication: 878
• a: 3.9353 ± 0.0002 Å
• b: 11.2675 ± 0.0009 Å
• c: 23.736 ± 0.002 Å
• α: 90°
• β: 93.519 ± 0.004°
• γ: 90°
• Cell volume: 1050.49 ± 0.13 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: 0.1218
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections: 0.1479
• Weighted residual factors for significantly intense reflections: 0.1194
• Goodness-of-fit parameter for all reflections: 1.01
• Goodness-of-fit parameter for significantly intense reflections: 1.138
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No