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Information card for entry 2233781
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| Coordinates | 2233781.cif |
|---|---|
| Structure factors | 2233781.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Methyl-2-[(<i>E</i>)-2,4,5-trimethoxystyryl]pyridinium benzenesulfonate monohydrate |
|---|---|
| Formula | C23 H27 N O7 S |
| Calculated formula | C23 H27 N O7 S |
| Title of publication | 1-Methyl-2-[(<i>E</i>)-2,4,5-trimethoxystyryl]pyridinium benzenesulfonate monohydrate |
| Authors of publication | Fun, Hoong-Kun; Chantrapromma, Suchada; Ruanwas, Pumsak; Anantapong, Teerasak; Boonnak, Nawong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o898 - o899 |
| a | 11.2458 ± 0.0004 Å |
| b | 13.5995 ± 0.0005 Å |
| c | 15.3604 ± 0.0006 Å |
| α | 73.345 ± 0.002° |
| β | 84.623 ± 0.002° |
| γ | 82.842 ± 0.002° |
| Cell volume | 2228.92 ± 0.15 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.1099 |
| Residual factor for significantly intense reflections | 0.0664 |
| Weighted residual factors for significantly intense reflections | 0.1566 |
| Weighted residual factors for all reflections included in the refinement | 0.1795 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181259 (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 2/23/37. |
2233781.cif 2233781.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. |
2233781.cif 2233781.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2233781.cif 2233781.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233781.cif 2233781.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. | 2233781.cif 2233781.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233781.cif 2233781.hkl |
| 51030 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233781 via cif-deposit CGI script. |
2233781.cif |
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Users of the data should acknowledge the original authors of the
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