Information card for entry 2103613

Structure parameters

• Chemical name: 3,5-Dinitrobenzoic acid‒trans-1,2-bis(4'-pyridyl)ethene (2/1)
• Formula: C26 H18 N6 O12
• Calculated formula: C26 H18 N6 O12
• SMILES: [O-]C(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O.c1[nH+]ccc(c1)/C=C/c1cc[nH+]cc1.c1(cc(cc(c1)N(=O)=O)N(=O)=O)C(=O)[O-]
• Title of publication: Salts of 3,5-dinitrobenzoic acid with organic diamines: hydrogen-bonded supramolecular structures in one, two and three dimensions
• Authors of publication: Burchell, Colin J.; Glidewell, Christopher; Lough, Alan J.; Ferguson, George
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 2
• Pages of publication: 201 - 212
• a: 4.7297 ± 0.0003 Å
• b: 9.3973 ± 0.0006 Å
• c: 14.8365 ± 0.0006 Å
• α: 104.528 ± 0.003°
• β: 94.086 ± 0.003°
• γ: 92.793 ± 0.003°
• Cell volume: 635.2 ± 0.06 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 100 ± 0.1 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 all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes