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Information card for entry 2204107
Preview
| Coordinates | 2204107.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | Methylene blue nitrate dihydrate |
|---|---|
| Chemical name | 3,7-Bis(dimethylamino)phenothiazin-5-ium nitrate dihydrate |
| Formula | C16 H22 N4 O5 S |
| Calculated formula | C16 H22 N4 O5 S |
| SMILES | C1=CC(=[N+](C)C)C=C2Sc3cc(N(C)C)ccc3N=C12.N(=O)(=O)[O-].O.O |
| Title of publication | 3,7-Bis(dimethylamino)phenothiazin-5-ium nitrate dihydrate |
| Authors of publication | Savaridasson Jose Kavitha; Mani Mohan Raj; Krishnaswamy Panchanatheswaran; Daniel E. Lynch |
| Journal of publication | Acta Crystallographica, Section E |
| Year of publication | 2004 |
| Journal volume | 60 |
| Journal issue | 8 |
| Pages of publication | o1366 - o1368 |
| a | 7.6985 ± 0.0003 Å |
| b | 10.9638 ± 0.0003 Å |
| c | 11.3244 ± 0.0004 Å |
| α | 87.081 ± 0.002° |
| β | 76.032 ± 0.002° |
| γ | 73.524 ± 0.002° |
| Cell volume | 889.33 ± 0.05 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0854 |
| Residual factor for significantly intense reflections | 0.0682 |
| Weighted residual factors for significantly intense reflections | 0.1963 |
| Weighted residual factors for all reflections included in the refinement | 0.2055 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.129 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277834 (current) | 2022-09-14 | cif/ Added space group information derived from the space group operation list using the 'cif_filter' program. |
2204107.cif |
| 201973 | 2017-10-13 | cif/2/ Marking COD entries in range 2/20 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2204107.cif |
| 176774 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/20. |
2204107.cif |
| 132636 | 2015-03-03 | cif/2/20/ (antanas@koala.ibt.lt) Adding placeholder value '?' instead of a missing one for '_geom_angle_publ_flag' tag entry to fix the loop layout for CIF 2204107. |
2204107.cif |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2204107.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2204107.cif |
| 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. |
2204107.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
2204107.cif |
| 321 | 2008-03-30 | Changing the COD CIF files header (comments) in all files that were recently deposited from the IUCr autodownloaded sources to the text agreed with IUCr. |
2204107.cif |
| 101 | 2008-02-08 | Renaming the '_[local]_cod_original_file' tag into '_[local]_cod_data_source_file'. This reflects better the actual usage of the mentioned files -- they were used for data extraction, but not as originals for verbatim copying. |
2204107.cif |
| 87 | 2008-02-04 | Adding CIF files from ActaE2004-Issues-4-12/ (1465 files). |
2204107.cif |
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