Information card for entry 4103935

Structure parameters

• Formula: C14 H11 N O
• Calculated formula: C14 H11 N O
• SMILES: O=C(c1ccncc1)/C=C/c1ccccc1
• Title of publication: Cation-π Controlled Solid-State Photodimerization of 4-Azachalcones
• Authors of publication: Shinji Yamada; Yoko Tokugawa
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 2098 - 2099
• a: 7.69821 ± 0.00019 Å
• b: 5.8403 ± 0.00015 Å
• c: 24.5825 ± 0.0006 Å
• α: 90°
• β: 96.3116 ± 0.0013°
• γ: 90°
• Cell volume: 1098.53 ± 0.05 ų
• Cell temperature: 296.1 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 significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No