Information card for entry 7206338

Structure parameters

• Formula: C9 H6 Cl4 K O3
• Calculated formula: C9 H6 Cl4 K O3
• SMILES: C1(=O)C(=C(C(=O)C(=C1Cl)Cl)Cl)Cl.C(=O)(C)C.[K+]
• 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: 10.4655 ± 0.0001 Å
• b: 16.7229 ± 0.0002 Å
• c: 7.4574 ± 0.0001 Å
• α: 90°
• β: 102.892 ± 0.001°
• γ: 90°
• Cell volume: 1272.25 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0369
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No