Information card for entry 4038118

Structure parameters

• Formula: C15 H8 O4
• Calculated formula: C15 H8 O4
• SMILES: O1C2(Oc3ccccc13)C(=O)c1ccccc1C2=O
• 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: 9.217 ± 0.011 Å
• b: 12.573 ± 0.009 Å
• c: 9.542 ± 0.008 Å
• α: 90°
• β: 99.09 ± 0.05°
• γ: 90°
• Cell volume: 1091.9 ± 1.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 99.96 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: 0.0409
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No