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Information card for entry 2227704
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| Coordinates | 2227704.cif |
|---|---|
| Structure factors | 2227704.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | Lamotriginium dihydrogen phosphate‒4-(dimethylamino)benzaldehyde (1/1) |
|---|---|
| Chemical name | 3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium dihydrogen phosphate‒4-(dimethylamino)benzaldehyde (1/1) |
| Formula | C18 H21 Cl2 N6 O5 P |
| Calculated formula | C18 H21 Cl2 N6 O5 P |
| SMILES | c1(c(c(ccc1)Cl)Cl)c1c(nc([nH+]n1)N)N.c1(ccc(cc1)N(C)C)C=O.P(=O)(O)(O)[O-] |
| Title of publication | Lamotriginium dihydrogen phosphate‒4-(dimethylamino)benzaldehyde (1/1) |
| Authors of publication | Razzaq, Syed Naeem; Khan, Islam Ullah; Şahin, Onur; Büyükgüngör, Orhan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 10 |
| Pages of publication | o2558 |
| a | 8.1586 ± 0.0004 Å |
| b | 10.5206 ± 0.0006 Å |
| c | 13.6359 ± 0.0007 Å |
| α | 98.665 ± 0.003° |
| β | 98.131 ± 0.004° |
| γ | 99.746 ± 0.003° |
| Cell volume | 1123.49 ± 0.1 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 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 | 0.0916 |
| Residual factor for significantly intense reflections | 0.0679 |
| Weighted residual factors for significantly intense reflections | 0.1999 |
| Weighted residual factors for all reflections included in the refinement | 0.2395 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2227704.cif 2227704.hkl |
| 181198 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/77. |
2227704.cif 2227704.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227704.cif 2227704.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227704.cif 2227704.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. | 2227704.cif 2227704.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227704.cif 2227704.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227704.cif 2227704.hkl |
| 4741 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227704 via cif-deposit CGI script. |
2227704.cif |
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