Information card for entry 7219210

Structure parameters

• Formula: C16 H18 Cl N O3
• Calculated formula: C16 H18 Cl N O3
• SMILES: [Cl-].O=C(c1cc[nH+]cc1)/C=C/c1ccc(OCC)cc1.O
• 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: 4.88516 ± 0.00018 Å
• b: 8.6653 ± 0.0003 Å
• c: 18.6176 ± 0.0007 Å
• α: 86.98 ± 0.003°
• β: 85.549 ± 0.003°
• γ: 80.147 ± 0.002°
• Cell volume: 773.52 ± 0.05 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No