Information card for entry 1542473

Structure parameters

• Chemical name: Dimethylammonium 2-amino-5-nitroterephthalate hemihydrate
• Formula: C10 H14 N8 O6.5
• Calculated formula: C10 H14 N3 O6.5
• SMILES: O.C[NH2+]C.c1(c(cc(c(c1)N)C(=O)O)N(=O)=O)C(=O)[O-]
• Title of publication: Dimethylammonium 2-amino-5-nitroterephthalate hemihydrate
• Authors of publication: Krueger, Martin; Albat, Martin; Pieper, Florian; Stock, Norbert
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 1
• Pages of publication: x160048
• a: 21.494 ± 0.004 Å
• b: 6.43 ± 0.0013 Å
• c: 19.193 ± 0.004 Å
• α: 90°
• β: 99.98 ± 0.03°
• γ: 90°
• Cell volume: 2612.5 ± 0.9 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: 0.113
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes