Information card for entry 7219644

Structure parameters

• Chemical name: (2-chloro-4-nitrobenzoic acid)(2-amino-5-nitropyridine)
• Formula: C12 H9 Cl N4 O6
• Calculated formula: C12 H9 Cl N4 O6
• SMILES: c1(c(cc(cc1)N(=O)=O)Cl)C(=O)O.c1(ccc(cn1)N(=O)=O)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: 3.737 ± 0.0003 Å
• b: 12.6714 ± 0.0011 Å
• c: 14.3717 ± 0.0013 Å
• α: 90°
• β: 94.984 ± 0.002°
• γ: 90°
• Cell volume: 677.97 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1057
• Residual factor for significantly intense reflections: 0.1033
• Weighted residual factors for significantly intense reflections: 0.2886
• Weighted residual factors for all reflections included in the refinement: 0.2908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No