Information card for entry 7057466

Structure parameters

• Formula: C39 H33 B F2 O3
• Calculated formula: C39 H33 B F2 O3
• Title of publication: The inherent mechanism of mechanochromism under different stress: electron cloud density distribution, J-type stacking, pore structure and collapse of J-type stacking
• Authors of publication: Qi, Yunpeng; Liu, Wenjing; Wang, Yongtao; Ma, Lei; Yu, Yongjiang; Zhang, Yan; Ren, Litong
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 14
• Pages of publication: 11373
• a: 9.1019 ± 0.0006 Å
• b: 10.2969 ± 0.0007 Å
• c: 16.7245 ± 0.0011 Å
• α: 101.283 ± 0.005°
• β: 93.743 ± 0.004°
• γ: 90.043 ± 0.004°
• Cell volume: 1533.72 ± 0.18 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1844
• Residual factor for significantly intense reflections: 0.0956
• Weighted residual factors for significantly intense reflections: 0.1975
• Weighted residual factors for all reflections included in the refinement: 0.2341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No