Information card for entry 7211519

Structure parameters

• Formula: C12 H9 Cl2 N O4
• Calculated formula: C12 H9 Cl2 N O4
• SMILES: [nH+]1c(C)cccc1.ClC1=C([O-])C(=O)C(=C(O)C1=O)Cl
• 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: 7.5343 ± 0.0003 Å
• b: 9.1981 ± 0.0004 Å
• c: 9.7929 ± 0.0005 Å
• α: 101.951 ± 0.004°
• β: 103.166 ± 0.004°
• γ: 98.562 ± 0.004°
• Cell volume: 632.66 ± 0.05 ų
• Cell temperature: 293 ± 2 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 significantly intense reflections: 0.0362
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54179 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No