Information card for entry 7214884

Structure parameters

• Formula: C8 H7 Cl4 N2 O2
• Calculated formula: C8 H7 Cl4 N2 O2
• SMILES: C1(=O)C(=C(C(=O)C(=C1Cl)Cl)Cl)Cl.C(#N)C.[NH4+]
• 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: 3.7932 ± 0.0002 Å
• b: 16.7161 ± 0.0006 Å
• c: 8.8555 ± 0.0003 Å
• α: 90°
• β: 100.817 ± 0.004°
• γ: 90°
• Cell volume: 551.53 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.1931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54179 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No