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Information card for entry 4507977
Preview
| Coordinates | 4507977.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | N,N'-((1,3-phenylenebis(oxy))bis(ethane-2,1-diyl))bis(2-nitroaniline) |
|---|---|
| Formula | C22 H22 N4 O6 |
| Calculated formula | C22 H22 N4 O6 |
| SMILES | c1(N(=O)=O)c(NCCOc2cccc(c2)OCCNc2ccccc2N(=O)=O)cccc1 |
| Title of publication | Crystal Structures and Density Functional Theory Calculations ofo- andp-Nitroaniline Derivatives: Combined Effect of Hydrogen Bonding and Aromatic Interactions on Dimerization Energy |
| Authors of publication | Helttunen, Kaisa; Lehtovaara, Lauri; Häkkinen, Hannu; Nissinen, Maija |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 8 |
| Pages of publication | 3603 |
| a | 14.6336 ± 0.0002 Å |
| b | 7.2215 ± 0.0001 Å |
| c | 19.5363 ± 0.0002 Å |
| α | 90° |
| β | 105.275 ± 0.0001° |
| γ | 90° |
| Cell volume | 1991.59 ± 0.04 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0446 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.1011 |
| Weighted residual factors for all reflections included in the refinement | 0.1053 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4507977.cif |
| 179615 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/79. |
4507977.cif |
| 107967 | 2014-03-25 | cif/4 Changing the � entity to the proper non-English character for many entries in subdir 4 |
4507977.cif |
| 87774 | 2013-08-27 | cif/ Adding structures of 4507973, 4507974, 4507975, 4507976, 4507977, 4507978, 4507979 via cif-deposit CGI script. |
4507977.cif |
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Users of the data should acknowledge the original authors of the
structural data.