Information card for entry 1556678

Structure parameters

• Chemical name: (4-pyrene-1-yl)pyridine
• Formula: C21 H13 N
• Calculated formula: C21 H13 N
• SMILES: n1ccc(c2c3ccc4cccc5ccc(cc2)c3c45)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: 12.2207 ± 0.0013 Å
• b: 8.2084 ± 0.0009 Å
• c: 14.738 ± 0.0016 Å
• α: 90°
• β: 105.697 ± 0.0019°
• γ: 90°
• Cell volume: 1423.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1251
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1669
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No