Information card for entry 7062515

Structure parameters

• Formula: C16 H12 N2 O
• Calculated formula: C16 H12 N2 O
• SMILES: c1(ccc2cc(ccc2c1)OC)C(=C(C#N)C#N)C
• Title of publication: Evaluating the isomeric effects of donors on the structures and photophysical properties of donor–acceptor–π bridge–donor (D1–A–π–D2) prototype fluorophores
• Authors of publication: Wu, Dong-En; Guo, Qing-Hui
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 28
• Pages of publication: 13409 - 13421
• a: 11.021 ± 0.006 Å
• b: 7.962 ± 0.004 Å
• c: 15.851 ± 0.008 Å
• α: 90°
• β: 103.442 ± 0.017°
• γ: 90°
• Cell volume: 1352.8 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.095
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1379
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No