Information card for entry 7211681

Structure parameters

• Common name: bis(4-picoline) chloranilate tetrahydrate
• Chemical name: bis(4-picoline) chloranilate tetrahydrate
• Formula: C18 H24 Cl2 N2 O8
• Calculated formula: C18 H24 Cl2 N2 O8
• SMILES: C1(=O)C([O-])=C(C(=O)C([O-])=C1Cl)Cl.c1(cc[nH+]cc1)C.O.O.c1(cc[nH+]cc1)C.O.O
• 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: 7.268 ± 0.009 Å
• b: 8.957 ± 0.009 Å
• c: 16.925 ± 0.018 Å
• α: 90°
• β: 98.2 ± 0.04°
• γ: 90°
• Cell volume: 1091 ± 2 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: 0.1174
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections: 0.1592
• Weighted residual factors for significantly intense reflections: 0.1405
• Weighted residual factors for all reflections included in the refinement: 0.1592
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9457
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No