Information card for entry 7211692

Structure parameters

• Common name: bis(3-picoline) chloranilate
• Chemical name: bis(3-picoline) chloranilate
• Formula: C18 H16 Cl2 N2 O4
• Calculated formula: C18 H16 Cl2 N2 O4
• SMILES: C1(Cl)=C([O-])C(=O)C(=C([O-])C1=O)Cl.c1(c[nH+]ccc1)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: 12.049 ± 0.0005 Å
• b: 5.326 ± 0.0001 Å
• c: 13.5813 ± 0.0006 Å
• α: 90°
• β: 96.958 ± 0.002°
• γ: 90°
• Cell volume: 865.13 ± 0.06 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: 0.0836
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for all reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No