Information card for entry 7211682

Structure parameters

• Common name: 2-picoline chloranilate
• Formula: C12 H9 Cl2 N O4
• Calculated formula: C12 H9 Cl2 N O4
• SMILES: C1(=C(C(=O)C(=C([O-])C1=O)Cl)O)Cl.c1([nH+]cccc1)C
• Title of publication: Bifurcated hydrogen-bonded synthons in molecular complexes of picolines with chloranilic acid
• Authors of publication: Adam, Martin S.; Parkin, Andrew; Thomas, Lynne H.; Wilson, Chick C.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 917
• a: 7.3752 ± 0.0015 Å
• b: 9.1468 ± 0.0018 Å
• c: 9.7296 ± 0.0019 Å
• α: 101.63 ± 0.03°
• β: 103.92 ± 0.03°
• γ: 97.45 ± 0.03°
• Cell volume: 612.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0337
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for all reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No