Information card for entry 7114811

Structure parameters

• Common name: 4 nitro N-2,6 diethylphenyl 4 t-butylbenzamide
• Formula: C21 H26 N2 O3
• Calculated formula: C21 H26 N2 O3
• SMILES: O=N(=O)c1cc(c(NC(=O)c2ccc(cc2)C(C)(C)C)c(c1)CC)CC
• 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: 10.601 ± 0.002 Å
• b: 20.517 ± 0.005 Å
• c: 27.623 ± 0.006 Å
• α: 90°
• β: 94.625 ± 0.004°
• γ: 90°
• Cell volume: 5988 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1961
• Residual factor for significantly intense reflections: 0.1184
• Weighted residual factors for significantly intense reflections: 0.309
• Weighted residual factors for all reflections included in the refinement: 0.363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No