Information card for entry 7219209

Structure parameters

• Formula: C16 H16 Cl N O2
• Calculated formula: C16 H16 Cl N O2
• SMILES: [Cl-].O=C(c1cc[nH+]cc1)/C=C/c1ccc(OCC)cc1
• Title of publication: Vapochromism associated with the changes in the molecular arrangement of organic crystals
• Authors of publication: Yamada, Shinji; Katsuki, Ayaka; Nojiri, Yuka; Tokugawa, Yoko
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 6
• Pages of publication: 1416
• a: 7.12742 ± 0.00015 Å
• b: 12.8781 ± 0.0003 Å
• c: 15.9623 ± 0.0005 Å
• α: 90°
• β: 103.45 ± 0.0014°
• γ: 90°
• Cell volume: 1424.96 ± 0.06 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No