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Information card for entry 2229594
Preview
| Coordinates | 2229594.cif |
|---|---|
| Structure factors | 2229594.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,5-Bis{2,2-bis[4-(dimethylamino)phenyl]ethenyl}- <i>N</i>,<i>N</i>'-diphenyl-<i>N</i>,<i>N</i>'-dipropylbenzene-1,4-diamine |
|---|---|
| Formula | C60 H68 N6 |
| Calculated formula | C60 H68 N6 |
| SMILES | CCCN(c1cc(C=C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)c(cc1C=C(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C)N(c1ccccc1)CCC)c1ccccc1 |
| Title of publication | 2,5-Bis{2,2-bis[4-(dimethylamino)phenyl]ethenyl}-<i>N</i>,<i>N</i>'-diphenyl-<i>N</i>,<i>N</i>'-dipropylbenzene-1,4-diamine |
| Authors of publication | Schmitt, Volker; Schollmeyer, Dieter; Detert, Heiner |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o876 |
| a | 20.485 ± 0.009 Å |
| b | 12.0782 ± 0.0016 Å |
| c | 21.108 ± 0.009 Å |
| α | 90° |
| β | 107.6 ± 0.02° |
| γ | 90° |
| Cell volume | 4978 ± 3 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.1013 |
| Residual factor for significantly intense reflections | 0.0741 |
| Weighted residual factors for significantly intense reflections | 0.2158 |
| Weighted residual factors for all reflections included in the refinement | 0.232 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181216 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/95. |
2229594.cif 2229594.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229594.cif 2229594.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229594.cif 2229594.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2229594.cif 2229594.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229594.cif 2229594.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229594.cif 2229594.hkl |
| 19050 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229594 via cif-deposit CGI script. |
2229594.cif |
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Users of the data should acknowledge the original authors of the
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