Information card for entry 4038117

Structure parameters

• Formula: C13 H6 Cl2 O2
• Calculated formula: C13 H6 Cl2 O2
• SMILES: c12c3C(=O)C(Cl)(Cl)C(=O)c1cccc2ccc3
• Title of publication: Spiroconjugated Donor-σ-Acceptor Charge-Transfer Dyes: Effect of the π-Subsystems on the Optoelectronic Properties.
• Authors of publication: Wössner, Jan S; Esser, Birgit
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 7
• Pages of publication: 5048 - 5057
• a: 13.357 ± 0.01 Å
• b: 12.364 ± 0.009 Å
• c: 7.308 ± 0.005 Å
• α: 90°
• β: 118.676 ± 0.016°
• γ: 90°
• Cell volume: 1058.9 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 0.865
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No