Information card for entry 7206336

Structure parameters

• Formula: C6 Br4 O2
• Calculated formula: C6 Br4 O2
• SMILES: C1(=C(C(=O)C(=C(C1=O)Br)Br)Br)Br
• 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: 9.0589 ± 0.0003 Å
• b: 6.197 ± 0.0002 Å
• c: 8.6426 ± 0.0003 Å
• α: 90°
• β: 105.932 ± 0.003°
• γ: 90°
• Cell volume: 466.54 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54179 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No