Information card for entry 7058318

Structure parameters

• Formula: C14 H18 N2 O2
• Calculated formula: C14 H20 N2 O2
• Title of publication: Structure-based rational design, synthesis, crystal structure, DFT and molecular docking of 1,4-benzene dicarboxamide isomers with application as hardeners
• Authors of publication: Teotia, Meenu; Tarannum, Nazia; Chauhan, Mohit; Soni, Rakesh Kumar
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 21
• Pages of publication: 7972
• a: 5.0619 ± 0.0016 Å
• b: 5.1565 ± 0.0017 Å
• c: 13.593 ± 0.004 Å
• α: 100.634 ± 0.008°
• β: 96.239 ± 0.008°
• γ: 95.839 ± 0.008°
• Cell volume: 343.94 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1386
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.307
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No