Information card for entry 2008211

Structure parameters

• Common name: 1D1CC
• Chemical name: 4'-propen-1-ylbicyclohexyl-4-carbonitrile
• Formula: C16 H25 N
• Calculated formula: C16 H25 N
• SMILES: C/C=C/C1CCC(CC1)C1CCC(CC1)C#N
• Title of publication: A mesogenic alkenyl compound
• Authors of publication: Gupta, Sakuntala; Bhattacharyya, Kinkini; SenGupta, S.P.; Paul, Sukla; Alajos, Kalman; Laszlo, Parkanyi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 3
• Pages of publication: 403 - 405
• a: 6.834 ± 0.001 Å
• b: 9.672 ± 0.001 Å
• c: 11.317 ± 0.001 Å
• α: 91.72 ± 0.01°
• β: 96.56 ± 0.01°
• γ: 97.27 ± 0.01°
• Cell volume: 736.41 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0882
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for all reflections: 0.1511
• Weighted residual factors for significantly intense reflections: 0.1376
• Goodness-of-fit parameter for all reflections: 1.03
• Goodness-of-fit parameter for significantly intense reflections: 1.307
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No