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Information card for entry 4028269
Preview
Coordinates | 4028269.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C35 H26 Cl3 D I N3 O4 |
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Calculated formula | C35 H27 Cl3 I N3 O4 |
SMILES | C1(=O)[C@@]2([C@H]3C(=O)N(C(=O)[C@H]3[C@]1(c1c2c2cccnc2c2c1ccc[n+]2C)C)c1c(cccc1)Oc1ccccc1)C.[I-].C(Cl)(Cl)Cl.C1(=O)[C@]2([C@@H]3C(=O)N(C(=O)[C@@H]3[C@@]1(c1c2c2cccnc2c2c1ccc[n+]2C)C)c1c(cccc1)Oc1ccccc1)C.[I-].C(Cl)(Cl)Cl |
Title of publication | Comprehensive Experimental Study of N-Heterocyclic π-Stacking Interactions of Neutral and Cationic Pyridines |
Authors of publication | Ping Li; Chen Zhao; Mark D. Smith; Ken D. Shimizu |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 5303 - 5313 |
a | 9.6583 ± 0.0007 Å |
b | 10.435 ± 0.0008 Å |
c | 31.657 ± 0.002 Å |
α | 90° |
β | 94.42 ± 0.002° |
γ | 90° |
Cell volume | 3181 ± 0.4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 7 |
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 | 0.0522 |
Residual factor for significantly intense reflections | 0.041 |
Weighted residual factors for significantly intense reflections | 0.0897 |
Weighted residual factors for all reflections included in the refinement | 0.101 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.125 |
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/4028269.html
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Users of the data should acknowledge the original authors of the
structural data.