Information card for entry 1555205

Structure parameters

• Formula: C25 H18 N2 O2
• Calculated formula: C25 H18 N2 O2
• SMILES: O=C1C2(N(c3cccc4cccc(N2C)c34)C)C(=O)c2c1cc1ccccc1c2
• Title of publication: Tuning the optical properties of spiro-centered charge-transfer dyes by extending the donor or acceptor part
• Authors of publication: Wössner, Jan S.; Grenz, David C.; Kratzert, Daniel; Esser, Birgit
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 21
• Pages of publication: 3649
• a: 18.714 ± 0.003 Å
• b: 15.974 ± 0.003 Å
• c: 12.0964 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3616.1 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No