Information card for entry 7219648

Structure parameters

• Chemical name: (2-chloro-4-nitrobenzoate)(2-amino-5-chloropyridinium)
• Formula: C12 H9 Cl2 N3 O4
• Calculated formula: C12 H9 Cl2 N3 O4
• SMILES: c1(c(cc(cc1)N(=O)=O)Cl)C(=O)[O-].Clc1ccc([nH+]c1)N
• Title of publication: Co-crystals and molecular salts of carboxylic acid/pyridine complexes: can calculated pKa's predict proton transfer? A case study of nine complexes
• Authors of publication: Lemmerer, Andreas; Govindraju, Stefan; Johnston, Marcelle; Motloung, Xolani; Savig, Kelsey L.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 19
• Pages of publication: 3591
• a: 3.8601 ± 0.0002 Å
• b: 12.3629 ± 0.0006 Å
• c: 13.9025 ± 0.0007 Å
• α: 93.742 ± 0.002°
• β: 91.893 ± 0.002°
• γ: 96.066 ± 0.002°
• Cell volume: 657.8 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No