Information card for entry 7103568

Structure parameters

• Formula: C44 H47 F4 I N2 O3
• Calculated formula: C44 H47 F4 I N2 O3
• SMILES: c1(c(c(c(c(c1F)F)O)F)F)I.c1cc(ccn1)/C=C/c1ccc(cc1)OCCCCCC.c1cc(ccn1)/C=C/c1ccc(cc1)OCCCCCC
• 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: 10.4105 ± 0.001 Å
• b: 10.9417 ± 0.0011 Å
• c: 19.4274 ± 0.0019 Å
• α: 75.531 ± 0.002°
• β: 78.768 ± 0.002°
• γ: 66.626 ± 0.002°
• Cell volume: 1955.5 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 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: 0.0579
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No