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Information card for entry 2240873
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| Coordinates | 2240873.cif |
|---|---|
| Structure factors | 2240873.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 11-[4-(Hexyloxy)phenyl]-1,2,4-triazolo[4,3-<i>a</i>][1,10]phenanthroline |
|---|---|
| Formula | C25 H24 N4 O |
| Calculated formula | C25 H24 N4 O |
| SMILES | n1c2c3n4c(nnc4ccc3ccc2ccc1)c1ccc(cc1)OCCCCCC |
| Title of publication | Crystal structure of 11-[4-(hexyloxy)phenyl]-1,2,4-triazolo[4,3-<i>a</i>][1,10]phenanthroline |
| Authors of publication | Preis, Jasmin; Schollmeyer, Dieter; Detert, Heiner |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | o521 - o522 |
| a | 9.746 ± 0.003 Å |
| b | 36.787 ± 0.005 Å |
| c | 12.174 ± 0.003 Å |
| α | 90° |
| β | 106.412 ± 0.012° |
| γ | 90° |
| Cell volume | 4186.9 ± 1.8 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1069 |
| Residual factor for significantly intense reflections | 0.0625 |
| Weighted residual factors for significantly intense reflections | 0.1471 |
| Weighted residual factors for all reflections included in the refinement | 0.1703 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240873.cif 2240873.hkl |
| 139733 | 2015-06-28 | cif/ hkl/ Adding structures of 2240873 via cif-deposit CGI script. |
2240873.cif 2240873.hkl |
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Users of the data should acknowledge the original authors of the
structural data.