Information card for entry 2022687

Structure parameters

• Common name: 1-Cyano-4-[<i>trans</i>-4-(<i>trans</i>-4-propylcyclohexyl)cyclohexyl]benzene
• Chemical name: 4-[<i>trans</i>-4-(<i>trans</i>-4-Propylcyclohexyl)cyclohexyl]benzonitrile
• Formula: C22 H31 N
• Calculated formula: C22 H31 N
• SMILES: CCCC1CCC(CC1)C1CCC(CC1)c1ccc(cc1)C#N
• Title of publication: Crystal and mesophase structure of a bicyclohexyl cyano mesogen
• Authors of publication: Gupta, Sakuntala; Das, Partha Pratim; Crispini, Alessandra; Scarpelli, Francesca; Borbone, Fabio; Centore, Roberto
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 11
• a: 9.623 ± 0.0007 Å
• b: 10.13 ± 0.0018 Å
• c: 10.151 ± 0.0018 Å
• α: 104.686 ± 0.012°
• β: 103.935 ± 0.014°
• γ: 98.024 ± 0.015°
• Cell volume: 907.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes