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Information card for entry 2017922
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| Coordinates | 2017922.cif |
|---|---|
| Structure factors | 2017922.hkl |
| Original IUCr paper | HTML |
| Common name | nitrofurantoin dimethyl sulfoxide monosolvate |
|---|---|
| Chemical name | (<i>E</i>)-1-[(5-nitro-2-furyl)methylideneamino]imidazolidine-2,4-dione dimethyl sulfoxide monosolvate |
| Formula | C10 H12 N4 O6 S |
| Calculated formula | C10 H12 N4 O6 S |
| SMILES | N1C(=O)N(CC1=O)/N=C/c1oc(cc1)N(=O)=O.O=S(C)C |
| Title of publication | Five pseudopolymorphs and a cocrystal of nitrofurantoin |
| Authors of publication | Tutughamiarso, Maya; Bolte, Michael; Wagner, Guido; Egert, Ernst |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | o18 - o25 |
| a | 6.6257 ± 0.0004 Å |
| b | 26.488 ± 0.002 Å |
| c | 8.0032 ± 0.0005 Å |
| α | 90° |
| β | 100.347 ± 0.005° |
| γ | 90° |
| Cell volume | 1381.73 ± 0.16 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.091 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.0975 |
| Weighted residual factors for all reflections included in the refinement | 0.1098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.885 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180848 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/79. |
2017922.cif 2017922.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017922.cif 2017922.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017922.cif 2017922.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. | 2017922.cif 2017922.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017922.cif 2017922.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2017922.cif 2017922.hkl |
| 9280 | 2011-02-09 | ../uploads/cif-deposit/cod/cif Adding structures of 2017922, 2017923, 2017924, 2017925, 2017926, 2017927, 2017928 via cif-deposit CGI script. |
2017922.cif |
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Users of the data should acknowledge the original authors of the
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