Information card for entry 1551057

Structure parameters

• Formula: C56 H83.92 F3 N O7.96 S
• Calculated formula: C56 H83.9196 F3 N O7.9598 S
• SMILES: c1cc(cc[n+]1c1ccc(cc1)c1cc(OCCCCCCCC)c(OCCCCCCCC)cc1)c1cc(c(cc1)OCCCCCCCC)OCCCCCCCC.FC(F)(S(=O)(=O)[O-])F.O
• Title of publication: Ionic N-phenylpyridinium tetracatenar mesogens: competing driving forces in mesophase formation and unprecedented difference in phase stabilisation within a homologous series.
• Authors of publication: Herod, Jordan D.; Bates, Martin A.; Whitwood, Adrian C.; Bruce, Duncan W.
• Journal of publication: Soft matter
• Year of publication: 2019
• Journal volume: 15
• Journal issue: 22
• Pages of publication: 4432 - 4436
• a: 9.2146 ± 0.0003 Å
• b: 10.5078 ± 0.0003 Å
• c: 31.019 ± 0.0007 Å
• α: 92.279 ± 0.002°
• β: 97.13 ± 0.002°
• γ: 113.899 ± 0.003°
• Cell volume: 2711.22 ± 0.15 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No