Information card for entry 4125240

Structure parameters

• Formula: C19 H16 Cl N5
• Calculated formula: C19 H16 Cl N5
• SMILES: Clc1ccc(c2n3nc(nc3ncc2)c2ccc(N(C)C)cc2)cc1
• Title of publication: Molecular Engineering of Mechanochromic Materials by Programmed C-H Arylation: Making a Counterpoint in the Chromism Trend.
• Authors of publication: Wu, Jie; Cheng, Yangyang; Lan, Jingbo; Wu, Di; Qian, Shengyou; Yan, Lipeng; He, Zhen; Li, Xiaoyu; Wang, Kai; Zou, Bo; You, Jingsong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 39
• Pages of publication: 12803 - 12812
• a: 7.6508 ± 0.0004 Å
• b: 8.3307 ± 0.0004 Å
• c: 13.624 ± 0.0006 Å
• α: 100.727 ± 0.004°
• β: 99.114 ± 0.004°
• γ: 98.267 ± 0.004°
• Cell volume: 828.86 ± 0.07 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No