Information card for entry 1505768

Structure parameters

• Formula: C18 H12 I3 N
• Calculated formula: C18 H12 I3 N
• SMILES: Ic1ccc(N(c2ccc(I)cc2)c2ccc(I)cc2)cc1
• Title of publication: Facile Synthesis, Large Optical Nonlinearity, and Excellent Thermal Stability of Hyperbranched Poly(aryleneethynylene)s Containing Azobenzene Chromophores
• Authors of publication: Li, Zhen; Qin, Anjun; Lam, Jacky W. Y.; Dong, Yuping; Dong, Yongqiang; Ye, Cheng; Williams, Ian D.; Tang, Ben Zhong
• Journal of publication: Macromolecules
• Year of publication: 2006
• Journal volume: 39
• Journal issue: 4
• Pages of publication: 1436
• a: 10.6033 ± 0.0009 Å
• b: 11.4222 ± 0.0009 Å
• c: 16.0787 ± 0.0013 Å
• α: 90°
• β: 106.987 ± 0.001°
• γ: 90°
• Cell volume: 1862.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0464
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No