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Information card for entry 2020637
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| Coordinates | 2020637.cif |
|---|---|
| Structure factors | 2020637.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 3,5-Diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium 2-[(2-carboxyphenyl)disulfanyl]benzoate monohydrate |
|---|---|
| Formula | C23 H19 Cl2 N5 O5 S2 |
| Calculated formula | C23 H19 Cl2 N5 O5 S2 |
| Title of publication | Hydrogen-bonding synthons in lamotrigine salts: 3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium 2-[(2-carboxyphenyl)disulfanyl]benzoate in its monohydrate and anhydrous forms |
| Authors of publication | Freire, Eleonora; Polla, Griselda; Baggio, Ricardo |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 11 |
| Pages of publication | 910 - 916 |
| a | 8.0598 ± 0.0007 Å |
| b | 12.3474 ± 0.0013 Å |
| c | 13.4484 ± 0.001 Å |
| α | 100.996 ± 0.007° |
| β | 98.101 ± 0.007° |
| γ | 103.659 ± 0.008° |
| Cell volume | 1252.1 ± 0.2 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 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 | 0.0992 |
| Residual factor for significantly intense reflections | 0.0574 |
| Weighted residual factors for significantly intense reflections | 0.138 |
| Weighted residual factors for all reflections included in the refinement | 0.1662 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 194474 (current) | 2017-03-24 | cif/2/ (antanas@echidna.ibt.lt) Marking attached hydrogen atoms in entries 2000907, 2001009, 2001185, 2001555, 2001573, 2003195, 2003564, 2004211, 2004576, 2005145, 2005376, 2005891, 2006019, 2006323, 2006422, 2006543, 2006707, 2007423, 2007808, 2008459, 2009137, 2009629, 2010101, 2010269, 2010445, 2010724, 2010957, 2011116, 2011304, 2011690, 2013014, 2013063, 2014090, 2015472, 2016482, 2020637, 2101407, 2103568, 2103609, 2106571, 2107166, 2107507, 2300624, 2310525, 2310646. |
2020637.cif 2020637.hkl |
| 188938 | 2016-12-06 | cif/ Updating files of 2020637, 2020638 Original log message: Adding full bibliography for 2020637--2020638.cif. |
2020637.cif 2020637.hkl |
| 187525 | 2016-10-25 | cif/ hkl/ Adding structures of 2020637, 2020638 via cif-deposit CGI script. |
2020637.cif 2020637.hkl |
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