Information card for entry 4516173

Structure parameters

• Formula: C21 H13 N O2
• Calculated formula: C21 H13 N O2
• SMILES: c12ccccc1cc(c1ccc(/C=C(\C#N)c3ccccc3)o1)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: 7.353 ± 0.001 Å
• b: 13.0226 ± 0.0009 Å
• c: 32.757 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3136.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1783
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No