Information card for entry 7204730

Structure parameters

• Common name: 3-Chlorocarboxypyridinium Chloride
• Chemical name: 3-Chlorocarboxypyridinium Chloride
• Formula: C6 H5 Cl2 N O
• Calculated formula: C6 H5 Cl2 N O
• SMILES: C(=O)(c1c[nH+]ccc1)Cl.[Cl-]
• Title of publication: Chloride‒hydrogen interactions of picolinic, nicotinic and isonicotinic acid chloride hydrochlorides in the crystalline state
• Authors of publication: Kalle I. Nättinen; Kari Rissanen
• Journal of publication: CrystEngComm
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 57
• Pages of publication: 326 - 330
• a: 7.2695 ± 0.0005 Å
• b: 4.9453 ± 0.0003 Å
• c: 20.2207 ± 0.0016 Å
• α: 90°
• β: 95.99 ± 0.003°
• γ: 90°
• Cell volume: 722.96 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No