Information card for entry 2235800

Structure parameters

• Chemical name: 2-Aminoterephthalic acid <i>N</i>,<i>N</i>-dimethylformamide disolvate
• Formula: C14 H21 N3 O6
• Calculated formula: C14 H21 N3 O6
• SMILES: O=C(O)c1c(N)cc(cc1)C(=O)O.O=CN(C)C.O=CN(C)C
• Title of publication: 2-Aminoterephthalic acid <i>N</i>,<i>N</i>-dimethylformamide disolvate
• Authors of publication: Loos, Stefan; Seichter, Wilhelm; Weber, Edwin; Mertens, Florian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2501
• a: 7.8393 ± 0.0002 Å
• b: 9.7462 ± 0.0002 Å
• c: 10.9147 ± 0.0002 Å
• α: 90°
• β: 103.251 ± 0.001°
• γ: 90°
• Cell volume: 811.72 ± 0.03 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes