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Information card for entry 2237981
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| Coordinates | 2237981.cif |
|---|---|
| Structure factors | 2237981.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-[(Dimethylphenylphosphanylidene)azaniumyl]-5-methylbenzenesulfonate benzene monosolvate |
|---|---|
| Formula | C21 H24 N O3 P S |
| Calculated formula | C21 H24 N O3 P S |
| SMILES | c1(cc(ccc1N[P+](c1ccccc1)(C)C)C)S(=O)(=O)[O-].c1ccccc1 |
| Title of publication | 2-[(Dimethylphenylphosphanylidene)azaniumyl]-5-methylbenzenesulfonate benzene monosolvate |
| Authors of publication | Burns, Christopher T.; Shang, Suisheng; Mashuta, Mark S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | o964 - o965 |
| a | 9.3696 ± 0.0002 Å |
| b | 10.3141 ± 0.0002 Å |
| c | 11.7579 ± 0.0003 Å |
| α | 68.665 ± 0.002° |
| β | 78.18 ± 0.002° |
| γ | 70.63 ± 0.002° |
| Cell volume | 993.9 ± 0.04 Å3 |
| Cell temperature | 100.05 ± 0.1 K |
| Ambient diffraction temperature | 99.95 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0437 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.0941 |
| Weighted residual factors for all reflections included in the refinement | 0.0957 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181301 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/79. |
2237981.cif 2237981.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237981.cif 2237981.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2237981.cif 2237981.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237981.cif 2237981.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237981.cif 2237981.hkl |
| 86678 | 2013-07-11 | cif/ Adding structures of 2237981 via cif-deposit CGI script. |
2237981.cif |
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Users of the data should acknowledge the original authors of the
structural data.