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Information card for entry 1501621
Preview
| Coordinates | 1501621.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H38 N8 O14 |
|---|---|
| Calculated formula | C48 H38 N8 O14 |
| SMILES | O=N(=O)c1ccc(c2c(c(c(c(c2c2ccc(N(=O)=O)cc2)c2ccc(N(=O)=O)cc2)c2ccc(N(=O)=O)cc2)c2ccc(N(=O)=O)cc2)c2ccc(N(=O)=O)cc2)cc1.O=CN(C)C.O=CN(C)C |
| 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 | 11.6772 ± 0.0013 Å |
| b | 17.9809 ± 0.0019 Å |
| c | 11.9334 ± 0.0013 Å |
| α | 90° |
| β | 116.183 ± 0.006° |
| γ | 90° |
| Cell volume | 2248.5 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0838 |
| Residual factor for significantly intense reflections | 0.0567 |
| Weighted residual factors for significantly intense reflections | 0.1329 |
| Weighted residual factors for all reflections included in the refinement | 0.1442 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.154 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1501621.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1501621.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501621.cif |
| 27106 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 1501616, 1501617, 1501618, 1501619, 1501620, 1501621 via cif-deposit CGI script. |
1501621.cif |
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Users of the data should acknowledge the original authors of the
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