Information card for entry 1548853

Structure parameters

• Formula: C23 H26 N2 O2 S2
• Calculated formula: C23 H26 N2 O2 S2
• SMILES: s1c(cc2c1c1[nH]c(cc1)c1sc(cc1CCCN(CCC2)C(C)C)C=O)C=O
• Title of publication: Near infrared two-photon-excited and -emissive dyes based on a strapped excited-state intramolecular proton-transfer (ESIPT) scaffold.
• Authors of publication: Suzuki, Naoya; Suda, Kayo; Yokogawa, Daisuke; Kitoh-Nishioka, Hirotaka; Irle, Stephan; Ando, Akihiro; Abegão, Luis M G; Kamada, Kenji; Fukazawa, Aiko; Yamaguchi, Shigehiro
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 10
• Pages of publication: 2666 - 2673
• a: 7.4148 ± 0.0001 Å
• b: 10.3516 ± 0.0003 Å
• c: 14.6348 ± 0.0003 Å
• α: 82.054 ± 0.008°
• β: 79.877 ± 0.007°
• γ: 73.007 ± 0.007°
• Cell volume: 1053.02 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0324
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No