Information card for entry 2010848

Structure parameters

• Formula: C14 H14 N4 O6
• Calculated formula: C14 H14 N4 O6
• SMILES: O=N(=O)c1cc(C(=O)[O-])cc(N(=O)=O)c1.N(c1cc[nH+]cc1)(C)C
• Title of publication: Charge-transfer complexes of 4-(dimethylamino)pyridine with 2,4-, 3,4- and 3,5-dinitrobenzoic acid
• Authors of publication: Hosomi, Hiroyuki; Ohba, Shigeru; Ito, Yoshikatsu
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 4
• Pages of publication: e149 - e150
• a: 13.774 ± 0.002 Å
• b: 18.615 ± 0.001 Å
• c: 5.888 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1509.7 ± 0.6 ų
• Cell temperature: 298 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes