Information card for entry 7103570

Structure parameters

• Formula: C31 H36 F5 N O2
• Calculated formula: C31 H36 F5 N O2
• SMILES: Fc1c(F)c(F)c(F)c(F)c1O.O(c1ccc(/C=C/c2ccncc2)cc1)CCCCCCCCCCCC
• Title of publication: Trimeric liquid crystals assembled using both hydrogen and halogen bonding.
• Authors of publication: Präsang, Carsten; Nguyen, H Loc; Horton, Peter N; Whitwood, Adrian C; Bruce, Duncan W
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 46
• Pages of publication: 6164 - 6166
• a: 6.0419 ± 0.0004 Å
• b: 14.9401 ± 0.0011 Å
• c: 16.9981 ± 0.0013 Å
• α: 109.712 ± 0.004°
• β: 99.798 ± 0.003°
• γ: 101.546 ± 0.004°
• Cell volume: 1367.42 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.2173
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No