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Information card for entry 4037088
Preview
Coordinates | 4037088.cif |
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Original paper (by DOI) | HTML |
Formula | C30 H28 Cl2 N8 O2 |
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Calculated formula | C30 H28 Cl2 N8 O2 |
SMILES | ClCCl.O=C1N(c2c3N(c4nc(N(c5nc(N(c6nc(N(c2ccc3)C)ccc6)C)ccc5)C)ccc4)C)C(=O)C=C1 |
Title of publication | Synthesis of Functionalized Azacalix[1]arene[3]pyridine Macrocycles from Cu(II)-Mediated Direct Amination Reactions of Arene through High Valent Arylcopper(III) Intermediates. |
Authors of publication | Liu, Yang; Zhang, Qian; Guo, Qing-Hui; Wang, Mei-Xiang |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 21 |
Pages of publication | 10404 - 10410 |
a | 9.765 ± 0.002 Å |
b | 11.411 ± 0.003 Å |
c | 13.153 ± 0.004 Å |
α | 86.795 ± 0.007° |
β | 79.982 ± 0.007° |
γ | 81.078 ± 0.008° |
Cell volume | 1425.2 ± 0.6 Å3 |
Cell temperature | 173.15 K |
Ambient diffraction temperature | 173.15 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0462 |
Residual factor for significantly intense reflections | 0.0431 |
Weighted residual factors for significantly intense reflections | 0.1034 |
Weighted residual factors for all reflections included in the refinement | 0.1059 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.107 |
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/4037088.html
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