Information card for entry 7222145

Structure parameters

• Formula: C51 H48 N2 O2 S2
• Calculated formula: C51 H48 N2 O2 S2
• SMILES: s1c2ccccc2nc1c1cc(ccc1O)c1cc2c(cc1)c1c(C2(CCCCCC)CCCCCC)cc(cc1)c1ccc(O)c(c1)c1sc2c(n1)cccc2
• Title of publication: Highly Emissive Excited‒State Intramolecular Proton Transfer (ESIPT) Inspired 2‒(2′‒Hydroxy) BenzothiazoleFluorene Motifs: Spectroscopic and Photophysical Properties Investigation
• Authors of publication: Padalkar, Vikas S.; Sakamaki, Daisuke; Tohnai, Norimitsu; Akutagawa, Tomoyuki; Sakai, Ken-ichi; Seki, Shu
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 11.7603 ± 0.0002 Å
• b: 14.1138 ± 0.0003 Å
• c: 14.5223 ± 0.0003 Å
• α: 65.8221 ± 0.0008°
• β: 86.824 ± 0.0009°
• γ: 70.2805 ± 0.0008°
• Cell volume: 2060.4 ± 0.07 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0498
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No