Information card for entry 2010846

Structure parameters

• Formula: C14 H14 N4 O6
• Calculated formula: C14 H14 N4 O6
• SMILES: O=N(=O)c1c(C(=O)[O-])ccc(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: 8.785 ± 0.001 Å
• b: 12.276 ± 0.002 Å
• c: 7.696 ± 0.001 Å
• α: 107.37 ± 0.01°
• β: 105.86 ± 0.01°
• γ: 77.01 ± 0.01°
• Cell volume: 752.64 ± 0.19 ų
• Cell temperature: 298 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No