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Information card for entry 2241171
Preview
| Coordinates | 2241171.cif |
|---|---|
| Structure factors | 2241171.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | <i>catena</i>-Poly[[[triaquasodium(I)]-di-μ-aqua-[triaquasodium(I)]-μ-aqua] 3-chlorobenzoate 4-chloro-2-[(furan-2-ylmethyl)amino]-5-sulfamoylbenzoate] |
|---|---|
| Formula | C19 H32 Cl2 N2 Na2 O16 S |
| Calculated formula | C19 H32 Cl2 N2 Na2 O16 S |
| SMILES | Clc1c(S(=O)(=O)N)cc(c(NCc2occc2)c1)C(=O)[O-].Clc1cc(ccc1)C(=O)[O-].[Na+].[Na+].O.O.O.O.O.O.O.O.O |
| Title of publication | A co-crystal of nonahydrated disodium(II) with mixed anions from <i>m</i>-chlorobenzoic acid and furosemide |
| Authors of publication | London, Bianca King; Claville, Michelle O. Fletcher; Babu, Sainath; Fronczek, Frank R.; Uppu, Rao M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | 1266 - 1269 |
| a | 7.908 ± 0.002 Å |
| b | 10.224 ± 0.003 Å |
| c | 19.631 ± 0.004 Å |
| α | 85.46 ± 0.02° |
| β | 81.8 ± 0.02° |
| γ | 74.96 ± 0.02° |
| Cell volume | 1515.7 ± 0.7 Å3 |
| Cell temperature | 100 ± 0.5 K |
| Ambient diffraction temperature | 100 ± 0.5 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0659 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.0976 |
| Weighted residual factors for all reflections included in the refinement | 0.1066 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181912 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241171.cif 2241171.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2241171.cif 2241171.hkl |
| 159072 | 2015-10-01 | cif/ hkl/ Adding structures of 2241171 via cif-deposit CGI script. |
2241171.cif 2241171.hkl |
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Users of the data should acknowledge the original authors of the
structural data.