Information card for entry 7230158

Structure parameters

• Formula: C15 H7 Cl2 N4 O2
• Calculated formula: C15 H7 Cl2 N4 O2
• SMILES: ClC1=C(Cl)C(=O)C(=C(C1=O)C#N)C#N.[n+]1(ccc(cc1)C#N)C
• 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: 6.87171 ± 0.00007 Å
• b: 10.10504 ± 0.00009 Å
• c: 20.5512 ± 0.0002 Å
• α: 90°
• β: 94.6882 ± 0.0009°
• γ: 90°
• Cell volume: 1422.28 ± 0.02 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 all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No