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Information card for entry 2240431
Preview
| Coordinates | 2240431.cif |
|---|---|
| Structure factors | 2240431.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Diethyl 2,2'-[((1<i>E</i>,1'<i>E</i>)-{[(1<i>R</i>,4<i>R</i>)-cyclohexane-1,4-diyl]bis(azanylylidene)}bis(methanylylidene))bis(1<i>H</i>-pyrrole-2,1-diyl)]diacetate |
|---|---|
| Formula | C24 H32 N4 O4 |
| Calculated formula | C24 H32 N4 O4 |
| SMILES | C(=N\C1CCC(/N=C/c2cccn2CC(=O)OCC)CC1)/c1n(CC(=O)OCC)ccc1 |
| Title of publication | Crystal structure of diethyl 2,2'-[((1<i>E</i>,1'<i>E</i>)-{[(1<i>R</i>,4<i>R</i>)-cyclohexane-1,4-diyl]bis(azanylylidene)}bis(methanylylidene))bis(1<i>H</i>-pyrrole-2,1-diyl)]diacetate |
| Authors of publication | Alshawi, Jasim; Yousif, Muoayed; Zangana, Karzan H.; 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 | 3 |
| Pages of publication | o165 - o166 |
| a | 8.5531 ± 0.0006 Å |
| b | 8.8379 ± 0.0007 Å |
| c | 9.6492 ± 0.0009 Å |
| α | 115.166 ± 0.009° |
| β | 92.105 ± 0.007° |
| γ | 113.288 ± 0.008° |
| Cell volume | 587.68 ± 0.11 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0944 |
| Residual factor for significantly intense reflections | 0.0553 |
| Weighted residual factors for significantly intense reflections | 0.1009 |
| Weighted residual factors for all reflections included in the refinement | 0.1239 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240431.cif 2240431.hkl |
| 181324 | 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 2/24/04. |
2240431.cif 2240431.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. |
2240431.cif 2240431.hkl |
| 131809 | 2015-02-13 | cif/ hkl/ Adding structures of 2240431 via cif-deposit CGI script. |
2240431.cif 2240431.hkl |
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Users of the data should acknowledge the original authors of the
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