Information card for entry 2105058

Structure parameters

• Formula: C6 H8 Br2 Na2 O8
• Calculated formula: C6 H8 Br2 Na2 O8
• SMILES: [Na+].[Na+].BrC1=C([O-])C(=O)C(Br)=C([O-])C1=O.O.O.O.O
• 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: 8.0223 ± 0.0006 Å
• b: 8.6764 ± 0.0006 Å
• c: 9.9131 ± 0.0006 Å
• α: 108.113 ± 0.006°
• β: 110.543 ± 0.006°
• γ: 91.991 ± 0.006°
• Cell volume: 606.03 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction 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: 0.0304
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54179 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes