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Information card for entry 2235399
Preview
| Coordinates | 2235399.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | Poly[[[μ-4,4'-(dimethylsilanediyl)dibenzoato][μ-1,1'-(1,4- phenylene)di-1<i>H</i>-imidazole]zinc] monohydrate] |
|---|---|
| Formula | C28 H26 N4 O5 Si Zn |
| Calculated formula | C28 H26 N4 O5 Si Zn |
| SMILES | [Zn]12(OC(=O)c3cccc([Si](C)(C)c4cccc(c4)C(=O)O[Zn](OC(=O)c4cccc([Si](C)(C)c5cccc(c5)C(=O)O1)c4)[n]1ccn(c1)c1ccc(cc1)n1cc[n](c1)[Zn]1(OC(=O)c4cccc([Si](c5cccc(C(=O)O[Zn]([n]6ccn(c6)c6ccc(cc6)n6cc[n]2c6)OC(=O)c2cccc([Si](c6cccc(C(=O)O1)c6)(C)C)c2)c5)(C)C)c4)[n]1ccn(c1)c1ccc(cc1)n1ccnc1)c3)[n]1ccn(c1)c1ccc(cc1)n1ccnc1.O.O.O.O |
| Title of publication | Poly[[[μ-3,3'-(dimethylsilanediyl)dibenzoato][μ-1,1'-(1,4-phenylene)di-1<i>H</i>-imidazole]zinc] monohydrate] |
| Authors of publication | Huang, Guohui; Bei, Yiling |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | m865 - m866 |
| a | 9.448 ± 0.0011 Å |
| b | 23.959 ± 0.003 Å |
| c | 12.3083 ± 0.0013 Å |
| α | 90° |
| β | 110.029 ± 0.002° |
| γ | 90° |
| Cell volume | 2617.7 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0976 |
| Residual factor for significantly intense reflections | 0.0526 |
| Weighted residual factors for significantly intense reflections | 0.1286 |
| Weighted residual factors for all reflections included in the refinement | 0.1525 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176798 (current) | 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. |
2235399.cif |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235399.cif |
| 63857 | 2012-08-10 | cif/ Adding structures of 2235399 via cif-deposit CGI script. |
2235399.cif |
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