Information card for entry 2204420

Structure parameters

• Formula: C18 H20 Cl2 N2 O6
• Calculated formula: C18 H20 Cl2 N2 O6
• SMILES: [nH+]1cc(ccc1)C.C1([O-])=C(C(=O)C([O-])=C(C1=O)Cl)Cl.O.[nH+]1cc(ccc1)C.O
• Title of publication: Bis(3-picolinium) chloranilate dihydrate
• Authors of publication: Hiroyuki Ishida
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: o1900 - o1901
• a: 9.212 ± 0.006 Å
• b: 7.349 ± 0.002 Å
• c: 15.045 ± 0.004 Å
• α: 90°
• β: 98.52 ± 0.03°
• γ: 90°
• Cell volume: 1007.3 ± 0.8 ų
• Cell temperature: 301 K
• Ambient diffraction temperature: 301 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes