Information card for entry 4027901

Structure parameters

• Formula: C33 H27 N3
• Calculated formula: C33 H27 N3
• SMILES: N#CC(=Cc1cc2C(c3c(c2cc1)ccc(N(c1ccccc1)c1ccccc1)c3)(CC)CC)C#N
• Title of publication: Design, Synthesis, and Structural and Spectroscopic Studies of Push-Pull Two-Photon Absorbing Chromophores with Acceptor Groups of Varying Strength
• Authors of publication: Alma R. Morales; Andrew Frazer; Adam W. Woodward; Hyo-Yang Ahn-White; Alexandr Fonari; Paul Tongwa; Tatiana Timofeeva; Kevin D. Belfield
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 1014 - 1025
• a: 8.3392 ± 0.0013 Å
• b: 10.0974 ± 0.0016 Å
• c: 15.684 ± 0.003 Å
• α: 98.756 ± 0.002°
• β: 101.508 ± 0.002°
• γ: 97.415 ± 0.002°
• Cell volume: 1261.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1247
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No