Information card for entry 2105053

Structure parameters

• Formula: C6 H4 Br2 Cs2 O6
• Calculated formula: C6 H4 Br2 Cs2 O6
• SMILES: C1(=C(Br)C(=O)C([O-])=C(C1=O)Br)[O-].[Cs+].O.O.[Cs+]
• Title of publication: Face-to-face stacking of quinoid rings of alkali salts of bromanilic acid
• Authors of publication: Molčanov, Krešimir; Kojić-Prodić, Biserka
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: 57 - 65
• a: 4.338 ± 0.0001 Å
• b: 9.7036 ± 0.0003 Å
• c: 15.1253 ± 0.0005 Å
• α: 90°
• β: 95.793 ± 0.003°
• γ: 90°
• Cell volume: 633.44 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 3 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.2038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54179 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No