Information card for entry 1519453

Structure parameters

• Formula: C51 H57 N3 O6
• Calculated formula: C45 H45 N3 O3
• SMILES: C1(=C\C=C\2C(C)(C)c3ccccc3N2C)C(=O)C(=C\C=C2/C(C)(C)c3ccccc3N2C)C(=O)C(=C\C=C2/C(C)(C)c3ccccc3N2C)C1=O
• Title of publication: Subtle structural changes in octupolar merocyanine dyes influence the photosensitized production of singlet oxygen.
• Authors of publication: Bregnhøj, Mikkel; Pimenta, Frederico M.; Poronik, Yevgen M.; Gryko, Daniel T.; Ogilby, Peter R.
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2015
• Journal volume: 14
• Journal issue: 6
• Pages of publication: 1138 - 1146
• a: 40.701 ± 0.012 Å
• b: 11.574 ± 0.002 Å
• c: 23.897 ± 0.005 Å
• α: 90°
• β: 125.863 ± 0.009°
• γ: 90°
• Cell volume: 9123 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1872
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.151
• Weighted residual factors for all reflections included in the refinement: 0.1843
• Goodness-of-fit parameter for all reflections included in the refinement: 0.833
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No