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Information card for entry 2240524
Preview
| Coordinates | 2240524.cif |
|---|---|
| Structure factors | 2240524.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diethyl 3,3'-{2,2'-(1<i>E</i>)-[1,4-phenylenebis(azan-1-yl-1-ylidene)]bis(methan-1-yl-1-ylidene)bis(1<i>H</i>-pyrrole-2,1-diyl)}dipropanoate |
|---|---|
| Formula | C26 H30 N4 O4 |
| Calculated formula | C26 H30 N4 O4 |
| SMILES | c1(ccc(cc1)/N=C/c1cccn1CCC(=O)OCC)/N=C/c1n(CCC(=O)OCC)ccc1 |
| Title of publication | Crystal structure of diethyl 3,3'-{2,2'-(1<i>E</i>)-[1,4-phenylenebis(azan-1-yl-1-ylidene)]bis(methan-1-yl-1-ylidene)bis(1<i>H</i>-pyrrole-2,1-diyl)}dipropanoate |
| Authors of publication | Alshawi, Jasim; Yousif, Muoayed; Timco, Gregore; Vitorica Yrezabal, Inigo J.; Winpenny, Richard; Al-Jeboori, Mohamad J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 4 |
| Pages of publication | o259 - o260 |
| a | 21.6153 ± 0.001 Å |
| b | 8.1227 ± 0.0004 Å |
| c | 13.9404 ± 0.0008 Å |
| α | 90° |
| β | 94.395 ± 0.005° |
| γ | 90° |
| Cell volume | 2440.4 ± 0.2 Å3 |
| Cell temperature | 150.04 ± 0.11 K |
| Ambient diffraction temperature | 150.04 ± 0.11 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 | 0.1121 |
| Residual factor for significantly intense reflections | 0.0548 |
| Weighted residual factors for significantly intense reflections | 0.1012 |
| Weighted residual factors for all reflections included in the refinement | 0.1382 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219800 (current) | 2019-10-28 | cif/2 Fixing Z values and formulae |
2240524.cif 2240524.hkl |
| 181905 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/05 |
2240524.cif 2240524.hkl |
| 181325 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/05. |
2240524.cif 2240524.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240524.cif 2240524.hkl |
| 134394 | 2015-03-26 | cif/ hkl/ Adding structures of 2240524 via cif-deposit CGI script. |
2240524.cif 2240524.hkl |
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Users of the data should acknowledge the original authors of the
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