Information card for entry 4038116

Structure parameters

• Formula: C13 H8 O2
• Calculated formula: C13 H8 O2
• SMILES: O=C1c2c(cc3c(c2)cccc3)C(=O)C1
• 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: 9.559 ± 0.013 Å
• b: 5.316 ± 0.005 Å
• c: 17.355 ± 0.016 Å
• α: 90°
• β: 92.38 ± 0.12°
• γ: 90°
• Cell volume: 881.1 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.1021
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.1968
• Weighted residual factors for all reflections included in the refinement: 0.2149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.455
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No