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Information card for entry 1544275
Preview
| Coordinates | 1544275.cif |
|---|---|
| Structure factors | 1544275.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (<i>Z</i>)-2-(4-{[(<i>E</i>)-2-Hydroxybenzylidene]amino}phenyl)-3-[4-(1,4,7,10-tetraoxa-13-azacyclopentadecan-13-yl)phenyl]acrylonitrile |
|---|---|
| Formula | C32 H35 N3 O5 |
| Calculated formula | C32 H35 N3 O5 |
| SMILES | Oc1c(cccc1)/C=N/c1ccc(cc1)C(=C\c1ccc(N2CCOCCOCCOCCOCC2)cc1)\C#N |
| Title of publication | (<i>Z</i>)-2-(4-{[(<i>E</i>)-2-Hydroxybenzylidene]amino}phenyl)-3-[4-(1,4,7,10-tetraoxa-13-azacyclopentadecan-13-yl)phenyl]acrylonitrile |
| Authors of publication | Zhang, Xin; Wu, Zhi-Chao |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 10 |
| Pages of publication | x161598 |
| a | 9.938 ± 0.002 Å |
| b | 10.085 ± 0.002 Å |
| c | 14.23 ± 0.004 Å |
| α | 80.194 ± 0.003° |
| β | 86.588 ± 0.003° |
| γ | 81.534 ± 0.003° |
| Cell volume | 1389.2 ± 0.6 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 | 0.095 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for significantly intense reflections | 0.1361 |
| Weighted residual factors for all reflections included in the refinement | 0.1549 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 187282 (current) | 2016-10-12 | cif/ hkl/ Adding structures of 1544275 via cif-deposit CGI script. |
1544275.cif 1544275.hkl |
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Users of the data should acknowledge the original authors of the
structural data.