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Information card for entry 1555608
Preview
Coordinates | 1555608.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C74 H55 Cl2 N15 O3 |
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Calculated formula | C74 H55 Cl2 N15 O3 |
SMILES | O1c2ccc(c3nc4nc(n3)c3ccc(OCc5nnn(c5)Cc5ccc(c6nc(nc(n6)c6ccc(cc6)Cn6nnc(C1)c6)c1ccc(cc1)Cn1nnc(COc6ccc4cc6)c1)cc5)cc3)cc2.c1cccc2cc3c(ccc4ccccc34)cc12.ClCCCl |
Title of publication | Cofacial Organic Click Cage to Intercalate Polycyclic Aromatic Hydrocarbons. |
Authors of publication | Samanta, Jayanta; Natarajan, Ramalingam |
Journal of publication | Organic letters |
Year of publication | 2016 |
Journal volume | 18 |
Journal issue | 14 |
Pages of publication | 3394 - 3397 |
a | 21.861 ± 0.003 Å |
b | 15.4737 ± 0.0018 Å |
c | 18.6 ± 0.002 Å |
α | 90° |
β | 98.075 ± 0.007° |
γ | 90° |
Cell volume | 6229.4 ± 1.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293.15 K |
Number of distinct elements | 5 |
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 | 0.1604 |
Residual factor for significantly intense reflections | 0.0756 |
Weighted residual factors for significantly intense reflections | 0.1847 |
Weighted residual factors for all reflections included in the refinement | 0.2258 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
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/1555608.html
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