Information card for entry 7205579

Structure parameters

• Formula: C25 H16 N2 O S
• Calculated formula: C25 H16 N2 O S
• SMILES: c12ccccc1nc(c1c(cc(cc1)n1c3ccccc3c3ccccc13)O)s2
• Title of publication: Hydroxyphenyl-benzothiazole based full color organic emitting materials generated by facile molecular modification
• Authors of publication: Yao, Dandan; Zhao, Shanshan; Guo, Jianhua; Zhang, Zuolun; Zhang, Hongyu; Liu, Yu; Wang, Yue
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2011
• Journal volume: 21
• Journal issue: 11
• Pages of publication: 3568
• a: 9.949 ± 0.002 Å
• b: 15.759 ± 0.003 Å
• c: 13.031 ± 0.003 Å
• α: 90°
• β: 109.1 ± 0.03°
• γ: 90°
• Cell volume: 1930.6 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.06
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No