Information card for entry 7219645

Structure parameters

• Chemical name: (2-chloro-4-nitrobenzoate)(2-amino-3-bromopyridinium)
• Formula: C12 H9 Br Cl N3 O4
• Calculated formula: C12 H9 Br Cl N3 O4
• SMILES: c1(c(cc(cc1)N(=O)=O)Cl)C(=O)[O-].c1(c(ccc[nH+]1)Br)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: 6.435 ± 0.0002 Å
• b: 10.3354 ± 0.0003 Å
• c: 11.2546 ± 0.0004 Å
• α: 98.577 ± 0.002°
• β: 105.074 ± 0.001°
• γ: 98.022 ± 0.002°
• Cell volume: 702.11 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No