Information card for entry 1555198

Structure parameters

• Formula: C17 H14 N2 O2
• Calculated formula: C17 H14 N2 O2
• SMILES: O=C1C2(N(c3ccccc3N2C)C)C(=O)c2ccccc12
• 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: 8.4028 ± 0.0002 Å
• b: 8.4685 ± 0.0002 Å
• c: 18.8231 ± 0.0005 Å
• α: 90°
• β: 91.121 ± 0.002°
• γ: 90°
• Cell volume: 1339.18 ± 0.06 ų
• Cell temperature: 100 ± 2 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: 0.0432
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No