Information card for entry 7212571

Structure parameters

• Formula: C14 H16 N2 O6
• Calculated formula: C14 H16 N2 O6
• SMILES: C(=O)(C(=O)OCC)Nc1cccc(c1)NC(=O)C(=O)OCC
• Title of publication: Topological control in the hydrogen bond-directed self-assembly of ortho-, meta-, and para-phenylene-substituted dioxamic acid diethyl esters
• Authors of publication: Muñoz, M. Carmen; Blay, Gonzalo; Fernández, Isabel; Pedro, José R.; Carrasco, Rosa; Castellano, María; Ruiz-García, Rafael; Cano, Joan
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 2473
• a: 12.977 ± 0.003 Å
• b: 9.0177 ± 0.0014 Å
• c: 12.592 ± 0.003 Å
• α: 90°
• β: 94.82 ± 0.018°
• γ: 90°
• Cell volume: 1468.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1604
• Weighted residual factors for all reflections included in the refinement: 0.1812
• Goodness-of-fit parameter for all reflections included in the refinement: 0.827
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No