Information card for entry 4026950

Structure parameters

• Formula: C18 H13 N
• Calculated formula: C18 H13 N
• SMILES: N#Cc1ccc(c2c3c(cccc3ccc2)C)cc1
• Title of publication: Influence of Substituents on the Through-Space Shielding of Aromatic Rings
• Authors of publication: Colin W. Anson; Dasan M. Thamattoor
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 1693 - 1700
• a: 11.38 ± 0.002 Å
• b: 16.27 ± 0.003 Å
• c: 7.2667 ± 0.0013 Å
• α: 90°
• β: 98.752 ± 0.002°
• γ: 90°
• Cell volume: 1329.8 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 3
• 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: 0.0604
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No