Information card for entry 4001273

Structure parameters

• Formula: C25 H19 N3 O2
• Calculated formula: C25 H19 N3 O2
• SMILES: N#C/C(=C1C=CC(=C(C(=O)OC)C#N)C=C1)/C=C1C=CN(C=C1)Cc1ccccc1
• Title of publication: Functionalized Picolinium Quinodimethane Chromophores for Electro-Optics: Synthesis, Aggregation Behavior, and Nonlinear Optical Properties
• Authors of publication: Xiong, Ying; Tang, Hongding; Zhang, Jidong; Wang, Zhi Yuan; Campo, Jochen; Wenseleers, Wim; Goovaerts, Etienne
• Journal of publication: Chemistry of Materials
• Year of publication: 2008
• Journal volume: 20
• Journal issue: 24
• Pages of publication: 7465
• a: 6.9438 ± 0.0009 Å
• b: 8.2773 ± 0.001 Å
• c: 19.208 ± 0.002 Å
• α: 79.69 ± 0.002°
• β: 80.961 ± 0.002°
• γ: 68.408 ± 0.002°
• Cell volume: 1004.9 ± 0.2 ų
• Cell temperature: 209 ± 2 K
• Ambient diffraction temperature: 209 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1045
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No