Information card for entry 4125238

Structure parameters

• Formula: C41 H25 Cl3 F12 N8
• Calculated formula: C41 H25 Cl3 F12 N8
• 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: 20.468 ± 0.002 Å
• b: 7.5319 ± 0.0007 Å
• c: 27.491 ± 0.003 Å
• α: 90°
• β: 101.425 ± 0.009°
• γ: 90°
• Cell volume: 4154.1 ± 0.7 ų
• Cell temperature: 143 ± 0.1 K
• Ambient diffraction temperature: 143 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.1193
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.207
• Weighted residual factors for all reflections included in the refinement: 0.2446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No