Information card for entry 2017006

Structure parameters

• Common name: nicotinamidium hydrogen 4,5-dichlorophthalate
• Chemical name: 3-(aminocarbonyl)pyridinium 2-carboxy-4,5-dichlorobenzoate
• Formula: C14 H10 Cl2 N2 O5
• Calculated formula: C14 H10 Cl2 N2 O5
• SMILES: Clc1cc(c(cc1Cl)C(=O)O)C(=O)[O-].O=C(N)c1c[nH+]ccc1
• 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: 11.4303 ± 0.0003 Å
• b: 13.7933 ± 0.0003 Å
• c: 9.2082 ± 0.0002 Å
• α: 90°
• β: 99.454 ± 0.002°
• γ: 90°
• Cell volume: 1432.06 ± 0.06 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No