Information card for entry 1546471

Structure parameters

• Formula: C33 H17 N3 O
• Calculated formula: C33 H17 N3 O
• SMILES: O1c2ccccc2N2c3c1cccc3C1(c3cc(C#N)ccc3c3ccc(C#N)cc13)c1c2cccc1
• Title of publication: Donor-σ-Acceptor Molecules for Green Thermally Activated Delayed Fluorescence by Spatially Approaching Spiro Conformation.
• Authors of publication: Wang, Ya-Kun; Wu, Sheng-Fan; Yuan, Yi; Li, Si-Hua; Fung, Man-Keung; Liao, Liang-Sheng; Jiang, Zuo-Quan
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 12
• Pages of publication: 3155 - 3158
• a: 8.423 ± 0.005 Å
• b: 20.457 ± 0.01 Å
• c: 28.733 ± 0.015 Å
• α: 90°
• β: 91.783 ± 0.017°
• γ: 90°
• Cell volume: 4949 ± 5 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1675
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.1805
• Weighted residual factors for all reflections included in the refinement: 0.2232
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No