Information card for entry 2014748

Structure parameters

• Formula: C21 H25 N O
• Calculated formula: C21 H25 N O
• SMILES: C(#N)c1ccc(cc1)c1ccc(cc1)OCCCCCCCC
• Title of publication: 4'-Octyloxybiphenyl-4-carbonitrile polymorph III
• Authors of publication: Davey, Roger J.; Gillon, Amy L.; Quayle, Michael J.; Rashad, Omar
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o143 - o144
• a: 73.814 ± 0.015 Å
• b: 7.008 ± 0.0014 Å
• c: 6.871 ± 0.0014 Å
• α: 90°
• β: 94.98 ± 0.03°
• γ: 90°
• Cell volume: 3540.9 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.1592
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes