Information card for entry 7206339

Structure parameters

• Formula: C6 Br4 Na O2
• Calculated formula: C6 Br4 Na O2
• SMILES: C1(=O)C(=C(C(=O)C(=C1Br)Br)Br)Br.[Na+]
• Title of publication: Stabilisation of tetrabromo- and tetrachlorosemiquinone (bromanil and chloranil) anion radicals in crystals
• Authors of publication: Molčanov, Krešimir; Kojić-Prodić, Biserka; Babić, Darko; Žilić, Dijana; Rakvin, Boris
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 16
• Pages of publication: 5170
• a: 8.1909 ± 0.0003 Å
• b: 3.6689 ± 0.0003 Å
• c: 15.5125 ± 0.0006 Å
• α: 90°
• β: 97.712 ± 0.003°
• γ: 90°
• Cell volume: 461.96 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.2649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54179 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No