Information card for entry 7211297

Structure parameters

• Formula: C27 H15 Cl3 N4 O2 S
• Calculated formula: C27 H15 Cl3 N4 O2 S
• SMILES: ClC(Cl)Cl.c12ccccc1c1ccccc1n2c1ccc(cc1)C#Cc1c2c(c(cc1)N(=O)=O)nsn2
• Title of publication: Aggregation-induced emission on benzothiadiazole dyads with large third-order optical nonlinearity.
• Authors of publication: Chen, Songhua; Qin, Zhihong; Liu, Taifeng; Wu, Xingzhi; Li, Yongjun; Liu, Huibiao; Song, Yinglin; Li, Yuliang
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 30
• Pages of publication: 12660 - 12666
• a: 7.4931 ± 0.0015 Å
• b: 10.855 ± 0.002 Å
• c: 15.27 ± 0.003 Å
• α: 86.57 ± 0.03°
• β: 88.5 ± 0.03°
• γ: 79.38 ± 0.03°
• Cell volume: 1218.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1374
• Residual factor for significantly intense reflections: 0.0933
• Weighted residual factors for significantly intense reflections: 0.1526
• Weighted residual factors for all reflections included in the refinement: 0.1706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No