Information card for entry 4516176

Structure parameters

• Formula: C17 H11 N O
• Calculated formula: C17 H11 N O
• SMILES: c12ccccc1cc(/C=C(C#N)/c1ccccc1)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: 3.8218 ± 0.0002 Å
• b: 5.7496 ± 0.0003 Å
• c: 27.25 ± 0.0013 Å
• α: 90°
• β: 93.862 ± 0.005°
• γ: 90°
• Cell volume: 597.43 ± 0.05 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No