Information card for entry 7211522

Structure parameters

• Formula: C12 H10 Cl2 N Na O5
• Calculated formula: C12 H10 Cl2 N Na O5
• SMILES: ClC1=C([O-])C(=O)C(Cl)=C([O-])C1=O.[Na+].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: 4.9601 ± 0.0002 Å
• b: 8.499 ± 0.0004 Å
• c: 16.415 ± 0.0007 Å
• α: 88.135 ± 0.004°
• β: 84.817 ± 0.003°
• γ: 88.068 ± 0.004°
• Cell volume: 688.47 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No