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Information card for entry 2225821
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| Coordinates | 2225821.cif |
|---|---|
| Structure factors | 2225821.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 4,4'-Bipyridine‒2,2'-(1,2-phenylenedioxy)diacetic acid‒water (1/1/1) |
|---|---|
| Formula | C20 H20 N2 O7 |
| Calculated formula | C20 H20 N2 O7 |
| SMILES | n1ccc(cc1)c1ccncc1.c1(ccccc1OCC(=O)O)OCC(=O)O.O |
| Title of publication | 4,4'-Bipyridine‒2,2'-(1,2-phenylenedioxy)diacetic acid‒water (1/1/1) |
| Authors of publication | Bu, Feng-Quan; Wu, Ying; Ye, Ling; Yan, Peng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 5 |
| Pages of publication | o1129 |
| a | 11.566 ± 0.005 Å |
| b | 9.712 ± 0.005 Å |
| c | 16.81 ± 0.007 Å |
| α | 90° |
| β | 90.81 ± 0.02° |
| γ | 90° |
| Cell volume | 1888.1 ± 1.5 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 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 | 0.0671 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.1033 |
| Weighted residual factors for all reflections included in the refinement | 0.1128 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.966 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2225821.cif 2225821.hkl |
| 181179 | 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 2/22/58. |
2225821.cif 2225821.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. |
2225821.cif 2225821.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2225821.cif 2225821.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. | 2225821.cif 2225821.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2225821.cif 2225821.hkl |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2225821.cif 2225821.hkl |
| 1208 | 2010-06-08 | hkl/2/ Adding Fobs data for the most recent Acta Cryst. deposition. |
2225821.cif 2225821.hkl |
| 1197 | 2010-06-06 | cif/2/ Adding data from the Acta-Cryst-E-2010_05 processing directory. |
2225821.cif |
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Users of the data should acknowledge the original authors of the
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