Information card for entry 4512957

Structure parameters

• Formula: C48 H54 F12 N2 O8 P2 S2
• Calculated formula: C48 H54 F12 N2 O8 P2 S2
• SMILES: c1cccc2c1c(c1cc[n+](cc1)Cc1cc(OC)c(OC)c(OC)c1)c1ccccc1c2c1cc[n+](cc1)Cc1cc(OC)c(OC)c(OC)c1.[P](F)(F)(F)(F)(F)[F-].S(=O)(C)C.[P](F)(F)(F)(F)(F)[F-].O=S(C)C
• Title of publication: Piezoluminescence and Liquid Crystallinity of 4,4′-(9,10-Anthracenediyl)bispyridinium Salts
• Authors of publication: Kohmoto, Shigeo; Chuko, Tomotaka; Hisamatsu, Shugo; Okuda, Yasuhiro; Masu, Hyuma; Takahashi, Masahiro; Kishikawa, Keiki
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 2723
• a: 8.2867 ± 0.0006 Å
• b: 15.1896 ± 0.0011 Å
• c: 19.9602 ± 0.0015 Å
• α: 90°
• β: 93.196 ± 0.001°
• γ: 90°
• Cell volume: 2508.5 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• 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: 0.0632
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No