Information card for entry 2200942

Structure parameters

• Chemical name: 2,3,5-Trichloro-6-(2-diethylaminovinyl)-1,4-benzoquinone
• Formula: C12 H12 Cl3 N O2
• Calculated formula: C12 H12 Cl3 N O2
• SMILES: ClC1=C(C(=O)C(=C(C1=O)Cl)/C=C/N(CC)CC)Cl
• Title of publication: 2,3,5-Trichloro-6-(2-diethylaminovinyl)-1,4-benzoquinone
• Authors of publication: Krivokapic, Alexander; Anderson, Harry L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: o259 - o260
• a: 7.6548 ± 0.0002 Å
• b: 15.7782 ± 0.0004 Å
• c: 10.9114 ± 0.0004 Å
• α: 90°
• β: 95.299 ± 0.001°
• γ: 90°
• Cell volume: 1312.24 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for all reflections included in the refinement: 0.0286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0234
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes