Information card for entry 1554683

Structure parameters

• Chemical name: 4-Methyl-2-(5-[4-dimethylaminophenyl]-lH-pyrazole-3-yl)phenol
• Formula: C18 H19 N3 O
• Calculated formula: C18 H19 N3 O
• SMILES: [nH]1nc(c2c(O)ccc(c2)C)cc1c1ccc(N(C)C)cc1
• Title of publication: Flexible control of excited state transition under pressure/temperature: distinct stimuli-responsive behaviours of two ESIPT polymorphs
• Authors of publication: Li, Aisen; Liu, Hao; Song, Chongping; Geng, Yijia; Xu, Shuping; Zhang, Hongyu; Zhang, Houyu; Cui, Haining; Xu, Weiqing
• Journal of publication: Materials Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 2128
• a: 12.841 ± 0.003 Å
• b: 10.286 ± 0.002 Å
• c: 12.663 ± 0.003 Å
• α: 90°
• β: 111.023 ± 0.007°
• γ: 90°
• Cell volume: 1561.2 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No