Information card for entry 7230154

Structure parameters

• Formula: C13 H6 Cl2 N3 O2
• Calculated formula: C13 H6 Cl2 N3 O2
• SMILES: ClC1=C(Cl)C(=O)C(=C(C1=O)C#N)C#N.[nH+]1ccccc1
• Title of publication: Probing semiconductivity in crystals of stable semiquinone radicals: organic salts of 5,6-dichloro-2,3-dicyanosemiquinone (DDQ) radical anions
• Authors of publication: Molčanov, Krešimir; Stalke, Dietmar; Šantić, Ana; Demeshko, Serhiy; Stilinović, Vladimir; Mou, Zhongyu; Kertesz, Miklos; Kojić-Prodić, Biserka
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 13
• Pages of publication: 1862
• a: 7.1343 ± 0.0007 Å
• b: 15.894 ± 0.0014 Å
• c: 11.519 ± 0.0011 Å
• α: 90°
• β: 98.678 ± 0.008°
• γ: 90°
• Cell volume: 1291.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0527
• Weighted residual factors for all reflections included in the refinement: 0.1669
• 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