Information card for entry 1555201

Structure parameters

• Formula: C35 H24 N4 O3
• Calculated formula: C35 H24 N4 O3
• SMILES: O=C1C2(N(c3cccc4cccc(N2C)c34)C)C(=O)c2c1ccc(c2)c1ccc(c2oc(nn2)c2ccccc2)cc1
• 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: 14.7127 ± 0.0013 Å
• b: 13.2097 ± 0.0016 Å
• c: 27.114 ± 0.003 Å
• α: 90°
• β: 97.327 ± 0.009°
• γ: 90°
• Cell volume: 5226.6 ± 1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.092
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No