Information card for entry 7211686

Structure parameters

• Common name: 3-picoline chloranilate
• Chemical name: 3-picoline chloranilate
• Formula: C24 H18 Cl4 N2 O8
• Calculated formula: C24 H18 Cl4 N2 O8
• SMILES: C1(=C(C(=O)C(=C(C1=O)Cl)O)Cl)O.C1([O-])=C(Cl)C(=O)C([O-])=C(C1=O)Cl.c1(ccc[nH+]c1)C.c1(c[nH+]ccc1)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: 5.0366 ± 0.0002 Å
• b: 9.3637 ± 0.0004 Å
• c: 13.3491 ± 0.0007 Å
• α: 97.669 ± 0.002°
• β: 98.579 ± 0.003°
• γ: 103.66 ± 0.002°
• Cell volume: 595.51 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0619
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for all reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No