Information card for entry 7211695

Structure parameters

• Common name: 3-picoline chloranilate hemihydrate
• Chemical name: 3-picoline chloranilate hemihydrate
• Formula: C42 H38 Cl6 N4 O14
• Calculated formula: C42 H38 Cl6 N4 O14
• SMILES: C1(=O)C([O-])=C(C(=O)C([O-])=C1Cl)Cl.c1c(ccc[nH+]1)C.[nH+]1cc(ccc1)C.O=C1C([O-])=C(C(=O)C(=C1Cl)O)Cl.O.c1c(ccc[nH+]1)C.[nH+]1cc(ccc1)C.[O-]C1C(=O)C(=C(O)C(=O)C=1Cl)Cl.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: 7.257 ± 0.006 Å
• b: 12.299 ± 0.009 Å
• c: 13.5378 ± 0.0012 Å
• α: 71.11 ± 0.03°
• β: 87.03 ± 0.04°
• γ: 90.31 ± 0.03°
• Cell volume: 1141.4 ± 1.3 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 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: 0.0891
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for all reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0276
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No