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Information card for entry 2239074
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| Coordinates | 2239074.cif |
|---|---|
| Structure factors | 2239074.hkl |
| Original IUCr paper | HTML |
| Chemical name | (±)-<i>trans</i>-6,6'-Diethoxy-2,2'-[cyclohexane-1,2-diylbis(nitrilomethanylylidene)]diphenol monohydrate |
|---|---|
| Formula | C24 H32 N2 O5 |
| Calculated formula | C24 H32 N2 O5 |
| SMILES | CCOc1cccc(c1O)/C=N/[C@@H]1CCCC[C@@H]1/N=C/c1cccc(c1O)OCC.O |
| Title of publication | (±)-<i>trans</i>-6,6'-Diethoxy-2,2'-[cyclohexane-1,2-diylbis(nitrilomethanylylidene)]diphenol monohydrate |
| Authors of publication | Mohan, Nithya; Sreejith, S. S.; Sithambaresan, M.; Kurup, M. R. Prathapachandra |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o182 - o183 |
| a | 9.8241 ± 0.0018 Å |
| b | 11.6975 ± 0.0019 Å |
| c | 21.881 ± 0.004 Å |
| α | 90° |
| β | 111.144 ± 0.008° |
| γ | 90° |
| Cell volume | 2345.2 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1503 |
| Residual factor for significantly intense reflections | 0.0683 |
| Weighted residual factors for significantly intense reflections | 0.1504 |
| Weighted residual factors for all reflections included in the refinement | 0.1904 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181890 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/90. |
2239074.cif 2239074.hkl |
| 181309 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/90. |
2239074.cif 2239074.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239074.cif 2239074.hkl |
| 104952 | 2014-03-11 | cif/ hkl/ Adding structures of 2239074 via cif-deposit CGI script. |
2239074.cif 2239074.hkl |
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