Information card for entry 4516174

Structure parameters

• Formula: C19 H11 N O2
• Calculated formula: C19 H11 N O2
• SMILES: c12ccccc1cc(C(=C\c1cc3c(cccc3)o1)\C#N)o2
• Title of publication: Solid-State Emission Enhancement via Molecular Engineering of Benzofuran Derivatives.
• Authors of publication: Grolleau, Jérémie; Petrov, Ravil; Allain, Magali; Skene, William G.; Frère, Pierre
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 12
• Pages of publication: 18542 - 18552
• a: 5.843 ± 0.0002 Å
• b: 3.9026 ± 0.0002 Å
• c: 30.318 ± 0.002 Å
• α: 90°
• β: 94.535 ± 0.004°
• γ: 90°
• Cell volume: 689.17 ± 0.06 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 293 ± 1 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No