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Information card for entry 1555962
Preview
Coordinates | 1555962.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C57 H52 Cl4 N2 O7 |
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Calculated formula | C57 H52 Cl4 N2 O7 |
SMILES | ClC(Cl)C(Cl)Cl.O=C1Nc2c(N1)c(c(OCCCCCCCC)c(OCCCCCCCC)c2C#Cc1cccc2c1C(=O)c1c(C2=O)cccc1)C#Cc1c2c(ccc1)C(=O)c1c(C2=O)cccc1 |
Title of publication | Molecular Coplanarity and Self-Assembly Promoted by Intramolecular Hydrogen Bonds. |
Authors of publication | Zhu, Congzhi; Mu, Anthony U.; Lin, Yen-Hao; Guo, Zi-Hao; Yuan, Tianyu; Wheeler, Steven E.; Fang, Lei |
Journal of publication | Organic letters |
Year of publication | 2016 |
Journal volume | 18 |
Journal issue | 24 |
Pages of publication | 6332 - 6335 |
a | 11.5586 ± 0.0007 Å |
b | 37.6596 ± 0.0019 Å |
c | 12.2407 ± 0.0007 Å |
α | 90° |
β | 110.032 ± 0.004° |
γ | 90° |
Cell volume | 5005.9 ± 0.5 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.1264 |
Residual factor for significantly intense reflections | 0.0875 |
Weighted residual factors for significantly intense reflections | 0.1576 |
Weighted residual factors for all reflections included in the refinement | 0.1759 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
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/1555962.html
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Users of the data should acknowledge the original authors of the
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