Information card for entry 7208321

Structure parameters

• Formula: C34 H22 Cl3 N8 S2 Zn
• Calculated formula: C34 H23 Cl3 N8 S2 Zn
• SMILES: c1nn(cn1)c1ccc(cc1)/C=C/c1ccc(cc1)c1cc2c3cccc[n]3[Zn]3([n]2c(c1)c1cccc[n]31)(N=C=S)N=C=S.C(Cl)(Cl)Cl
• 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: 16.459 ± 0.0014 Å
• b: 26.123 ± 0.002 Å
• c: 17.6798 ± 0.0015 Å
• α: 90°
• β: 115.536 ± 0.001°
• γ: 90°
• Cell volume: 6859 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.221
• Residual factor for significantly intense reflections: 0.1086
• Weighted residual factors for significantly intense reflections: 0.3013
• Weighted residual factors for all reflections included in the refinement: 0.3857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No