Information card for entry 7208325

Structure parameters

• Formula: C31.5 H23 Cd Cl I2 N6
• Calculated formula: C31.5 H23 Cd Cl I2 N6
• SMILES: [Cd]12(I)(I)[n]3ccccc3c3[n]1c(c1[n]2cccc1)cc(c3)c1ccc(cc1)/C=C/c1ccc(n2ncnc2)cc1.ClCCl
• 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: 16.3236 ± 0.0003 Å
• b: 26.861 ± 0.0005 Å
• c: 15.7429 ± 0.0003 Å
• α: 90°
• β: 115.566 ± 0.001°
• γ: 90°
• Cell volume: 6226.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No