Information card for entry 7211518

Structure parameters

• Formula: C12 H9 Cl2 N O4
• Calculated formula: C12 H9 Cl2 N O4
• SMILES: ClC1C(=O)C(=C(Cl)C(=O)C=1[O-])O.[nH+]1c(cccc1)C
• Title of publication: Salts and co-crystals of chloranilic acid with organic bases: is it possible to predict a salt formation?
• Authors of publication: Molčanov, Krešimir; Kojić-Prodić, Biserka
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 925
• a: 7.1312 ± 0.0001 Å
• b: 11.8937 ± 0.0001 Å
• c: 15.3644 ± 0.0002 Å
• α: 90°
• β: 103.206 ± 0.001°
• γ: 90°
• Cell volume: 1268.69 ± 0.03 ų
• Cell temperature: 293 ± 2 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 significantly intense reflections: 0.0337
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No