Information card for entry 7114803

Structure parameters

• Common name: N-2,6 diethylphenyl 4 t-butylbenzamide
• Formula: C21 H27 N O
• Calculated formula: C21 H27 N O
• SMILES: O=C(Nc1c(cccc1CC)CC)c1ccc(cc1)C(C)(C)C
• Title of publication: Substituent effects on aromatic interactions in the solid state
• Authors of publication: Adams, Harry; Bernad Jr., Pablo L.; Hembury, Guy A.; Hunter, Christopher A.; McCabe, James F.; Eggleston, Drake S.; Haltiwanger, R. Curtis; Livingstone, David J.; D. M. Harris, Kenneth; Kariuki, Benson M.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 16
• Pages of publication: 1500
• a: 27.4017 ± 0.0006 Å
• b: 20.5783 ± 0.0003 Å
• c: 9.9928 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5634.7 ± 0.2 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.2102
• Residual factor for significantly intense reflections: 0.1802
• Weighted residual factors for significantly intense reflections: 0.4246
• Weighted residual factors for all reflections included in the refinement: 0.4368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.6956 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No