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Information card for entry 7208323
Preview
Coordinates | 7208323.cif |
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Original paper (by DOI) | HTML |
Formula | C31.5 H22.5 Br2 Cd Cl1.5 N6 |
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Calculated formula | C31.5 H22.5 Br2 Cd Cl1.5 N6 |
SMILES | [Cd]12(Br)([n]3c(cc(c4ccc(cc4)/C=C/c4ccc(n5ncnc5)cc4)cc3c3[n]1cccc3)c1[n]2cccc1)Br.ClC(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 | 15.643 ± 0.005 Å |
b | 51.938 ± 0.005 Å |
c | 16.613 ± 0.005 Å |
α | 90 ± 0.005° |
β | 115.008 ± 0.005° |
γ | 90 ± 0.005° |
Cell volume | 12232 ± 6 Å3 |
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 | 0.1906 |
Residual factor for significantly intense reflections | 0.088 |
Weighted residual factors for significantly intense reflections | 0.2143 |
Weighted residual factors for all reflections included in the refinement | 0.2479 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.248 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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