Information card for entry 7057468

Structure parameters

• Formula: C47 H50 B F2 O3
• Calculated formula: C47 H50 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: 9.2196 ± 0.0017 Å
• b: 9.9971 ± 0.0018 Å
• c: 21.908 ± 0.004 Å
• α: 91.519 ± 0.002°
• β: 90.59 ± 0.002°
• γ: 95.333 ± 0.002°
• Cell volume: 2009.6 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1005
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No