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Information card for entry 2227067
Preview
| Coordinates | 2227067.cif |
|---|---|
| Structure factors | 2227067.hkl |
| Original IUCr paper | HTML |
| Chemical name | {2-[2-(Carboxymethoxy)phenoxy]acetato}[2,2'-(<i>o</i>-phenylenedioxy)diacetic acid]sodium 4,4'-bipyridine hemisolvate monohydrate |
|---|---|
| Formula | C25 H25 N Na O13 |
| Calculated formula | C25 H25 N Na O13 |
| SMILES | C1(=[O][Na]23456([O](C1)c1c(cccc1)[O]5CC(=[O]6)O)OC(=O)C[O]2c1ccccc1[O]4CC(=[O]3)O)O.C1(=[O][Na]23456([O](C1)c1c(cccc1)[O]5CC(=[O]6)O)OC(=O)C[O]2c1ccccc1[O]4CC(=[O]3)O)O.O.c1cc(c2ccncc2)ccn1.O |
| Title of publication | {2-[2-(Carboxymethoxy)phenoxy]acetato}[2,2'-(<i>o</i>-phenylenedioxy)diacetic acid]sodium 4,4'-bipyridine hemisolvate monohydrate |
| Authors of publication | Xu, Liang; Gu, Li-Yan; Yang, Yan-Yun; Wang, Bing; Kang, Ting-Guo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 8 |
| Pages of publication | m867 |
| a | 8.427 ± 0.004 Å |
| b | 13.135 ± 0.007 Å |
| c | 13.411 ± 0.009 Å |
| α | 111.08 ± 0.02° |
| β | 102.03 ± 0.02° |
| γ | 103.17 ± 0.02° |
| Cell volume | 1277.9 ± 1.3 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0828 |
| Residual factor for significantly intense reflections | 0.0658 |
| Weighted residual factors for significantly intense reflections | 0.1977 |
| Weighted residual factors for all reflections included in the refinement | 0.2131 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.136 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181191 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/70. |
2227067.cif 2227067.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227067.cif 2227067.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227067.cif 2227067.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2227067.cif 2227067.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227067.cif 2227067.hkl |
| 1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2227067.cif 2227067.hkl |
| 1553 | 2010-10-08 | cif/2/ Adding data from Acta-Cryst-E-2010_08/. |
2227067.cif |
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Users of the data should acknowledge the original authors of the
structural data.