Information card for entry 7246621

Structure parameters

• Formula: C27 H30 Cl3 N O2
• Calculated formula: C27 H30 Cl3 N O2
• SMILES: c1(c(cc(c(c1)Cl)Cl)Cl)O.c1cc(ccn1)/C=C/c1ccc(cc1)OCCCCCCCC
• Title of publication: Hydrogen-bonded liquid crystals formed from 4-alkoxystilbazoles and chlorophenols
• Authors of publication: Johnson, Oliver D.; Wainwright, Stephen G.; Whitwood, Adrian C.; Bruce, Duncan W.
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 18
• Pages of publication: 2778 - 2788
• a: 7.8166 ± 0.0016 Å
• b: 9.981 ± 0.002 Å
• c: 16.223 ± 0.003 Å
• α: 87.546 ± 0.004°
• β: 89.183 ± 0.004°
• γ: 88.641 ± 0.004°
• Cell volume: 1264.1 ± 0.4 ų
• Cell temperature: 110.15 K
• Ambient diffraction temperature: 110.15 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: 0.0423
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No