Information card for entry 7109510

Structure parameters

• Formula: C18 H17 N O
• Calculated formula: C18 H17 N O
• Title of publication: Stress acidulated amphoteric molecules and mechanochromism via reversible intermolecular proton transfer
• Authors of publication: Yi Wang; Minjie Li; Yumo Zhang; Jin Yang; Shaoyin Zhu; Lan Sheng; Xudong Wang; Bing Yang; Sean Xiao-An Zhang
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 6587
• a: 5.9589 ± 0.0012 Å
• b: 20.362 ± 0.004 Å
• c: 12.149 ± 0.002 Å
• α: 90°
• β: 92.17 ± 0.03°
• γ: 90°
• Cell volume: 1473 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1985
• Weighted residual factors for all reflections included in the refinement: 0.231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No