Information card for entry 1548854

Structure parameters

• Formula: C25 H30 N2 O2 S2
• Calculated formula: C25 H30 N2 O2 S2
• SMILES: [nH]1c2c3sc(cc3CCCCN(CCCCc3c(sc(c3)C=O)c1cc2)C(C)C)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: 10.7685 ± 0.0017 Å
• b: 14.2394 ± 0.0019 Å
• c: 16.386 ± 0.003 Å
• α: 90°
• β: 108.759 ± 0.0019°
• γ: 90°
• Cell volume: 2379.1 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No