Information card for entry 7208320

Structure parameters

• Formula: C31 H22 I2 N6 Zn
• Calculated formula: C31 H22 I2 N6 Zn
• SMILES: I[Zn]12(I)[n]3c(c4[n]1cccc4)cc(cc3c1[n]2cccc1)c1ccc(/C=C/c2ccc(n3ncnc3)cc2)cc1
• Title of publication: A new 2,2′:6′,2′′-terpyridine-based ligand and its complexes: structures, photophysical properties and DFT calculations to evaluate the halogen effect on the TPA
• Authors of publication: Zhou, Fei-Xia; Zheng, Zheng; Zhou, Hong-Ping; Ke, Wei-Zai; Wang, Jian-Qing; Yu, Zhi-Peng; Jin, Feng; Yang, Jia-Xiang; Wu, Jie-Ying; Tian, Yu-Peng
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 17
• Pages of publication: 5613
• a: 14.682 ± 0.005 Å
• b: 26.74 ± 0.005 Å
• c: 17.568 ± 0.005 Å
• α: 90 ± 0.005°
• β: 112.864 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 6355 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1475
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.1942
• Weighted residual factors for all reflections included in the refinement: 0.2193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No