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Information card for entry 1501618
Preview
Coordinates | 1501618.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C46 H30 N8 O12 |
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Calculated formula | C46 H30 N8 O12 |
SMILES | O=N(=O)c1ccc(c2c(c3ccc(N(=O)=O)cc3)c(c(c(c2c2ccc(N(=O)=O)cc2)c2ccc(N(=O)=O)cc2)c2ccc(N(=O)=O)cc2)c2ccc(N(=O)=O)cc2)cc1.N#CC.N#CC |
Title of publication | The potential of intermolecular N/O interactions of nitro groups in crystal engineering, as revealed by structures of hexakis(4-nitrophenyl)benzene |
Authors of publication | Eric Gagnon; Thierry Maris; Kenneth E. Maly; James D. Wuest |
Journal of publication | Tetrahedron |
Year of publication | 2007 |
Journal volume | 63 |
Pages of publication | 6603 - 6613 |
a | 11.237 ± 0.002 Å |
b | 20.367 ± 0.005 Å |
c | 19.002 ± 0.004 Å |
α | 90° |
β | 102.048 ± 0.011° |
γ | 90° |
Cell volume | 4253.1 ± 1.6 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0652 |
Residual factor for significantly intense reflections | 0.0568 |
Weighted residual factors for significantly intense reflections | 0.1281 |
Weighted residual factors for all reflections included in the refinement | 0.1292 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
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/1501618.html
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Users of the data should acknowledge the original authors of the
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