Information card for entry 7208322

Structure parameters

• Formula: C63 H48 Cd Cl2 N12 O9
• Calculated formula: C63 H48 Cd Cl2 N12 O9
• SMILES: [Cd]1234([n]5c(cc(cc5c5[n]1cccc5)c1ccc(cc1)/C=C/c1ccc(n5ncnc5)cc1)c1[n]4cccc1)[n]1c(c4[n]2cccc4)cc(c2ccc(cc2)/C=C/c2ccc(n4ncnc4)cc2)cc1c1[n]3cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].CO
• 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: 18.938 ± 0.005 Å
• b: 10.356 ± 0.005 Å
• c: 29.755 ± 0.005 Å
• α: 90 ± 0.005°
• β: 101.461 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 5719 ± 3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No