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Information card for entry 8101963
Preview
| Coordinates | 8101963.cif |
|---|
| Chemical name | N,N'-bis(4-nitrophenyl)-1,4-naphthalenedicarboxamide bis(dimethylsulfoxide) solvate |
|---|---|
| Formula | C28 H28 N4 O8 S2 |
| Calculated formula | C28 H28 N4 O8 S2 |
| SMILES | S(=O)(C)C.S(=O)(C)C.O=C(Nc1ccc(N(=O)=O)cc1)c1ccc(c2ccccc12)C(=O)Nc1ccc(N(=O)=O)cc1 |
| Title of publication | Crystal structure of N,N'-bis(4-nitrophenyl)-1,4-naphthalene-dicarboxamide bis(dimethylsulfoxide) solvate, C~24~H~16~N~4~O~6~ · 2C~2~H~6~OS |
| Authors of publication | Jing, L.-H.; Qin, D.-B.; Gu, S.-J.; Zhang, H.-X.; Mao, Z.-H. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2006 |
| Journal volume | 221 |
| Journal issue | 2 |
| Pages of publication | 200 - 202 |
| a | 23.82 ± 0.005 Å |
| b | 9.166 ± 0.003 Å |
| c | 26.778 ± 0.006 Å |
| α | 90° |
| β | 95.579 ± 0.017° |
| γ | 90° |
| Cell volume | 5819 ± 3 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.2653 |
| Residual factor for significantly intense reflections | 0.0694 |
| Weighted residual factors for significantly intense reflections | 0.1341 |
| Weighted residual factors for all reflections included in the refinement | 0.1757 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.86 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176728 (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 8. |
8101963.cif |
| 107948 | 2014-03-25 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101963.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101963.cif |
| 12702 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101963 via cif-deposit CGI script. |
8101963.cif |
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