Information card for entry 1556679

Structure parameters

• Chemical name: 4-(2-(pyren-1-yl)ethyl)pyridine
• Formula: C23 H17 N
• Calculated formula: C23 H17 N
• SMILES: n1ccc(CCc2ccc3ccc4cccc5c4c3c2cc5)cc1
• Title of publication: Tuning the Linear and Nonlinear Optical Properties of Pyrene-Pyridine Chromophores by Protonation and Complexation to d10 Metal Centers
• Authors of publication: Lucenti, E.; Forni, A.; Marinotto, D.; Previtali, A.; Righetto, S.; Cariati, E.
• Journal of publication: Inorganics
• Year of publication: 2019
• Journal volume: 7
• Pages of publication: 38
• a: 8.2054 ± 0.001 Å
• b: 9.7248 ± 0.0012 Å
• c: 10.4571 ± 0.0012 Å
• α: 85.133 ± 0.002°
• β: 79.4 ± 0.002°
• γ: 74.341 ± 0.002°
• Cell volume: 789.21 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0818
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No