Information card for entry 4027903

Structure parameters

• Formula: C36 H31 N O S
• Calculated formula: C36 H31 N O S
• SMILES: s1c(/C=C/C(=O)c2cc3C(c4cc(N(c5ccccc5)c5ccccc5)ccc4c3cc2)(CC)CC)ccc1
• 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: 9.3797 ± 0.0006 Å
• b: 10.4703 ± 0.0006 Å
• c: 15.9304 ± 0.001 Å
• α: 79.515 ± 0.001°
• β: 78.404 ± 0.001°
• γ: 67.394 ± 0.001°
• Cell volume: 1405.3 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No