Information card for entry 1555204

Structure parameters

• Formula: C23 H16 Br2 N2 O2
• Calculated formula: C23 H16 Br2 N2 O2
• SMILES: Brc1ccc2N(C3(N(C)c4c(c2c1)cc(Br)cc4)C(=O)c1ccccc1C3=O)C
• 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: 14.667 ± 0.004 Å
• b: 9.231 ± 0.003 Å
• c: 15.139 ± 0.004 Å
• α: 90°
• β: 107.187 ± 0.008°
• γ: 90°
• Cell volume: 1958.2 ± 1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.03 K
• Number of distinct elements: 5
• 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: 0.0254
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0497
• Weighted residual factors for all reflections included in the refinement: 0.051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No