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Information card for entry 2226642
Preview
| Coordinates | 2226642.cif |
|---|---|
| Structure factors | 2226642.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[[aqua(7-hydroxy-2<i>H</i>-1-benzopyran-2-one)sodium]- di-μ-aqua] 2-oxo-2<i>H</i>-1-benzopyran-7-olate monohydrate] |
|---|---|
| Formula | C18 H19 Na O10 |
| Calculated formula | C18 H19 Na O10 |
| SMILES | c1(=O)ccc2ccc(cc2o1)O.c1(=O)ccc2ccc(cc2o1)[O-].[Na+].O.O.O.O |
| Title of publication | <i>catena</i>-Poly[[[aqua(7-hydroxy-2<i>H</i>-1-benzopyran-2-one)sodium]-di-μ-aqua] 2-oxo-2<i>H</i>-1-benzopyran-7-olate monohydrate] |
| Authors of publication | Zheng, Fuchun; Chen, Yicun; Ni, Jia; Wang, Jinzhi; Shi, Ganggang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 7 |
| Pages of publication | m834 - m835 |
| a | 11.7803 ± 0.0005 Å |
| b | 7.6462 ± 0.0003 Å |
| c | 42.3249 ± 0.0017 Å |
| α | 90° |
| β | 102.184 ± 0.001° |
| γ | 90° |
| Cell volume | 3726.5 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.0697 |
| Residual factor for significantly intense reflections | 0.0564 |
| Weighted residual factors for significantly intense reflections | 0.1438 |
| Weighted residual factors for all reflections included in the refinement | 0.1533 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.132 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181187 (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 2/22/66. |
2226642.cif 2226642.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2226642.cif 2226642.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226642.cif 2226642.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. | 2226642.cif 2226642.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226642.cif 2226642.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226642.cif 2226642.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226642.cif |
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Users of the data should acknowledge the original authors of the
structural data.