Information card for entry 2017007

Structure parameters

• Common name: isonicotinamidinium hydrogen 4,5-dichlorophthalate methyl 4,5-dichlorophthalic acid adduct
• Chemical name: 4-(aminocarbonyl)pyridinium 2-carboxy-4,5-dichlorobenzoate– methyl 2-carboxy-4,5-dichlorobenzoate (1/1)
• Formula: C23 H16 Cl4 N2 O9
• Calculated formula: C23 H16 Cl4 N2 O9
• SMILES: Clc1cc(c(cc1Cl)C(=O)O)C(=O)OC.Clc1cc(c(cc1Cl)C(=O)O)C(=O)[O-].O=C(N)c1cc[nH+]cc1
• Title of publication: Zero-, one- and two-dimensional hydrogen-bonded structures in the 1:1 proton-transfer compounds of 4,5-dichlorophthalic acid with the monocyclic heteroaromatic Lewis bases 2-aminopyrimidine, nicotinamide and isonicotinamide
• Authors of publication: Smith, Graham; Wermuth, Urs D.; White, Jonathan M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o103 - o107
• a: 11.9645 ± 0.0004 Å
• b: 26.1393 ± 0.0006 Å
• c: 9.3213 ± 0.0003 Å
• α: 90°
• β: 122.509 ± 0.003°
• γ: 90°
• Cell volume: 2458.39 ± 0.15 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No