Information card for entry 4038122

Structure parameters

• Formula: C25 H14 O4
• Calculated formula: C25 H14 O4
• SMILES: O1c2c(c3c(OC41C(=O)c1c(cc5c(c1)cccc5)C4=O)cccc3)cccc2
• 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: 13.845 ± 0.005 Å
• b: 13.921 ± 0.005 Å
• c: 18.938 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3650 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No