Information card for entry 2021215

Structure parameters

• Chemical name: <i>trans</i>-Cyclohexane-1,4-dicarboxamide
• Formula: C8 H14 N2 O2
• Calculated formula: C8 H14 N2 O2
• SMILES: O=C(N)C1CCC(CC1)C(=O)N
• Title of publication: Role of weak C—H···O and strong N—H···O intermolecular interactions on the high-symmetry molecular packing of <i>trans</i>-cyclohexane-1,4-dicarboxamide
• Authors of publication: García-Reyes, Fernando; Fantoni, Adolfo C.; Barón, Máximo; Romano, Rosana M.; Punte, Graciela M.; Echeverría, Gustavo A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 10
• Pages of publication: 1068 - 1078
• a: 6.9584 ± 0.0002 Å
• b: 6.9584 ± 0.0002 Å
• c: 18.8979 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 915.02 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes