Information card for entry 4125236

Structure parameters

• Formula: C39 H21 Cl3 F12 N8
• Calculated formula: C39 H21 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: 15.0395 ± 0.0016 Å
• b: 7.5585 ± 0.0007 Å
• c: 35.865 ± 0.004 Å
• α: 90°
• β: 101.24 ± 0.01°
• γ: 90°
• Cell volume: 3998.8 ± 0.7 ų
• Cell temperature: 143.05 ± 0.1 K
• Ambient diffraction temperature: 143.05 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.1331
• Residual factor for significantly intense reflections: 0.0853
• Weighted residual factors for significantly intense reflections: 0.2497
• Weighted residual factors for all reflections included in the refinement: 0.2992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No