Information card for entry 7226444

Structure parameters

• Formula: C31 H38 F6 N O4 P S2
• Calculated formula: C31 H38 F6 N O4 P S2
• SMILES: S(=O)([O-])(=NS(=O)(=O)C(F)(F)F)C(F)(F)F.[P+](Cc1c2c3c4c(cc2)cccc4ccc3cc1)(CCCC)(CCCC)CCCC
• Title of publication: Preparation of organic mechanochromic fluorophores with simple structures and promising mechanochromic luminescence properties
• Authors of publication: Li, Gaocan; Xu, Yangyang; Zhuang, Weihua; Wang, Yunbing
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 10.7725 ± 0.0003 Å
• b: 16.6577 ± 0.0005 Å
• c: 18.3152 ± 0.0007 Å
• α: 98.142 ± 0.003°
• β: 94.137 ± 0.003°
• γ: 92.423 ± 0.002°
• Cell volume: 3240.38 ± 0.18 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1852
• Weighted residual factors for all reflections included in the refinement: 0.1911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No