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Information card for entry 2239333
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| Coordinates | 2239333.cif |
|---|---|
| Structure factors | 2239333.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4,4'-{[1,2-Phenylenebis(methylene)]bis(oxy)}dibenzoic acid dimethylformamide disolvate |
|---|---|
| Formula | C28 H32 N2 O8 |
| Calculated formula | C28 H32 N2 O8 |
| SMILES | OC(=O)c1ccc(cc1)OCc1ccccc1COc1ccc(cc1)C(=O)O.O=CN(C)C.O=CN(C)C |
| Title of publication | 4,4'-{[1,2-Phenylenebis(methylene)]bis(oxy)}dibenzoic acid dimethylformamide disolvate |
| Authors of publication | Qiu, Zhen-Zhe; Jing, Bi; Li, Qiu-Xia; Zhu, Ai-Xin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | o534 - o535 |
| a | 12.568 ± 0.003 Å |
| b | 11.081 ± 0.002 Å |
| c | 19.688 ± 0.004 Å |
| α | 90° |
| β | 98.04 ± 0.03° |
| γ | 90° |
| Cell volume | 2714.9 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0492 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.1245 |
| Weighted residual factors for all reflections included in the refinement | 0.1316 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181893 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239333.cif 2239333.hkl |
| 181312 | 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 2/23/93. |
2239333.cif 2239333.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. |
2239333.cif 2239333.hkl |
| 109461 | 2014-04-13 | cif/ hkl/ Adding structures of 2239333 via cif-deposit CGI script. |
2239333.cif 2239333.hkl |
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