Information card for entry 4103936

Structure parameters

• Formula: C14 H14 Cl N O2
• Calculated formula: C14 H12 Cl N O1.5
• SMILES: [Cl-].O=C(c1cc[nH+]cc1)/C=C/c1ccccc1.O
• 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: 22.3925 ± 0.0007 Å
• b: 6.04763 ± 0.00018 Å
• c: 18.9197 ± 0.0006 Å
• α: 90°
• β: 94.0378 ± 0.0016°
• γ: 90°
• Cell volume: 2555.78 ± 0.14 ų
• Cell temperature: 296.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No