Information card for entry 7211677

Structure parameters

• Common name: 4-picoline chloranilate
• Chemical name: 4-picoline chloranilate
• Formula: C12 H9 Cl2 N O4
• Calculated formula: C12 H9 Cl2 N O4
• SMILES: C1(C(=O)C(=C(C(=O)C=1[O-])Cl)O)Cl.c1(cc[nH+]cc1)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: 15.617 ± 0.007 Å
• b: 4.819 ± 0.002 Å
• c: 16.3 ± 0.007 Å
• α: 90°
• β: 90.27 ± 0.017°
• γ: 90°
• Cell volume: 1226.7 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0874
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for all reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No