Information card for entry 2232370

Structure parameters

• Chemical name: 4-(Dodecyloxy)benzonitrile
• Formula: C19 H29 N O
• Calculated formula: C19 H29 N O
• SMILES: O(c1ccc(C#N)cc1)CCCCCCCCCCCC
• Title of publication: 4-(Dodecyloxy)benzonitrile
• Authors of publication: Kwong, Huey Chong; Rahman, Mohamad Zaki Ab.; Mohamed Tahir, Mohamed Ibrahim; Silong, Sidik
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o3000
• a: 5.708 ± 0.0006 Å
• b: 7.3644 ± 0.0008 Å
• c: 40.642 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1708.4 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0573
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for all reflections: 0.1274
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes