Information card for entry 2005148

Structure parameters

• Common name: 8OCB
• Chemical name: 4'-octyloxy-4-cyanobiphenyl
• Formula: C21 H25 N O
• Calculated formula: C21 H25 N O
• SMILES: O(c1ccc(c2ccc(C#N)cc2)cc1)CCCCCCCC
• Title of publication: Two Crystal Forms of 4'-octyloxy-4-cyanobiphenyl (8OCB)
• Authors of publication: Hori, K.; Kurosaki, M.; Wu, H.; Itoh, K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1751 - 1754
• a: 8.551 ± 0.003 Å
• b: 36.14 ± 0.01 Å
• c: 5.857 ± 0.002 Å
• α: 90°
• β: 95.09 ± 0.03°
• γ: 90°
• Cell volume: 1802.9 ± 1 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1004
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections: 0.2524
• Weighted residual factors for significantly intense reflections: 0.2313
• Goodness-of-fit parameter for all reflections: 0.682
• Goodness-of-fit parameter for significantly intense reflections: 0.735
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No