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Information card for entry 2239853
Preview
| Coordinates | 2239853.cif |
|---|---|
| Structure factors | 2239853.hkl |
| Original IUCr paper | HTML |
| Chemical name | 6,13-Bis[(pyridin-4-yl)methyl]-6,13-diazatetracyclo[6.6.2.0^4,16^0^11,15^]hexadeca-1,3,8,10,15-pantaene-5,7,12,14-tetrone |
|---|---|
| Formula | C26 H16 N4 O4 |
| Calculated formula | C26 H16 N4 O4 |
| SMILES | c1c(CN2C(=O)c3c4c5c(C(=O)N(Cc6ccncc6)C(=O)c5cc3)ccc4C2=O)ccnc1 |
| Title of publication | Crystal structure of <i>N</i>,<i>N</i>'-bis[(pyridin-4-yl)methyl]naphthalene diimide |
| Authors of publication | Nicolas-Gomez, Mariana; Martínez-Otero, Diego; Dorazco-González, Alejandro |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | o985 - o986 |
| a | 5.5891 ± 0.0004 Å |
| b | 7.5232 ± 0.0005 Å |
| c | 11.9525 ± 0.0008 Å |
| α | 77.093 ± 0.003° |
| β | 88.445 ± 0.004° |
| γ | 87.59 ± 0.004° |
| Cell volume | 489.37 ± 0.06 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0386 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.1033 |
| Weighted residual factors for all reflections included in the refinement | 0.1056 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181898 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/98. |
2239853.cif 2239853.hkl |
| 181317 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/98. |
2239853.cif 2239853.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239853.cif 2239853.hkl |
| 121835 | 2014-08-10 | cif/ hkl/ Adding structures of 2239853 via cif-deposit CGI script. |
2239853.cif 2239853.hkl |
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