Information card for entry 1558744

Structure parameters

• Formula: C18 H18 N2 O2 S
• Calculated formula: C18 H18 N2 O2 S
• SMILES: s1c(/C=C(/C(=O)O)C#N)ccc1c1ccc(N(CC)CC)cc1
• Title of publication: Excited State Electron Transfer from Donor−π System–Acceptor Dyes to ZnO Nanocrystals
• Authors of publication: Swedin, Rachel; Badgurjar, Deepak; Healy, Andrew; Harkins, Robin; Oehrlein, Amanda; Greenlund, Lindsey; Alshebber, Mohammed; Ripp, Nathan; Anderson, Nathaniel T.; Honzay, Benjamin R.; Pappenfus, Ted M.; Janzen, Daron E.; Blank, David A.; Gladfelter, Wayne L.
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2020
• Journal volume: 124
• Journal issue: 28
• Pages of publication: 15565 - 15573
• a: 9.4551 ± 0.0013 Å
• b: 12.9619 ± 0.0018 Å
• c: 13.7159 ± 0.0019 Å
• α: 90°
• β: 106.971 ± 0.008°
• γ: 90°
• Cell volume: 1607.8 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No