Information card for entry 7214883

Structure parameters

• Formula: C10 H8 Cl4 K O3
• Calculated formula: C10 H8 Cl4 K O3
• SMILES: [K+].O=C1C(=C(Cl)C(=O)C(=C1Cl)Cl)Cl.O=C(C)CC
• Title of publication: Temperature induced reversible structural and magnetic changes in a crystal of tetrachlorosemiquinone anion radical
• Authors of publication: Molčanov, Krešimir; Kojić-Prodić, Biserka; Babić, Darko; Pajić, Damir; Novosel, Nikolina; Zadro, Krešo
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 23
• Pages of publication: 7958
• a: 4.0571 ± 0.0001 Å
• b: 16.5931 ± 0.0004 Å
• c: 20.7334 ± 0.0004 Å
• α: 90°
• β: 96.925 ± 0.002°
• γ: 90°
• Cell volume: 1385.59 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0387
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54179 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No