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Information card for entry 7208324
Preview
Coordinates | 7208324.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C62 H51 Cl2 N12 O11.5 Zn |
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Calculated formula | C62 H44 Cl2 N12 O11.5 Zn |
SMILES | c1(n2ncnc2)ccc(cc1)/C=C/c1ccc(c2cc3[n]4[Zn]56([n]7ccccc7c7[n]6c(cc(c6ccc(cc6)/C=C/c6ccc(n8ncnc8)cc6)c7)c6[n]5cccc6)([n]5ccccc35)[n]3c(c4c2)cccc3)cc1.[O-]Cl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-].O.O.O.O |
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 | 18.095 ± 0.005 Å |
b | 18.724 ± 0.005 Å |
c | 20.836 ± 0.005 Å |
α | 109.899 ± 0.005° |
β | 102.332 ± 0.005° |
γ | 107.921 ± 0.005° |
Cell volume | 5903 ± 3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1392 |
Residual factor for significantly intense reflections | 0.0821 |
Weighted residual factors for significantly intense reflections | 0.2185 |
Weighted residual factors for all reflections included in the refinement | 0.248 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.458 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7208324.html
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