Information card for entry 2007751

Structure parameters

• Common name: 8CB
• Chemical name: 4'-octyl-4-cyanobiphenyl
• Formula: C21 H25 N
• Calculated formula: C21 H25 N
• SMILES: N#Cc1ccc(cc1)c1ccc(cc1)CCCCCCCC
• Title of publication: 4-Cyano-4'-octylbiphenyl
• Authors of publication: Kuribayashi, Miki; Hori, Kayako
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 10
• Pages of publication: 1475 - 1477
• a: 14.939 ± 0.003 Å
• b: 6.078 ± 0.004 Å
• c: 19.74 ± 0.002 Å
• α: 90°
• β: 102.345 ± 0.012°
• γ: 90°
• Cell volume: 1750.9 ± 1.2 ų
• Cell temperature: 240 K
• Ambient diffraction temperature: 240 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections: 0.153
• Weighted residual factors for significantly intense reflections: 0.144
• Goodness-of-fit parameter for all reflections: 1.041
• Goodness-of-fit parameter for significantly intense reflections: 1.058
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No