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Information card for entry 2226065
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| Coordinates | 2226065.cif |
|---|---|
| Structure factors | 2226065.hkl |
| Original IUCr paper | HTML |
| Common name | Lansoprazole intermediate‒chloranilic acid (2:1) |
|---|---|
| Chemical name | Bis(2-{[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methylsulfanyl}- 1<i>H</i>,3<i>H</i>^+^-benzimidazolium) 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate |
| Formula | C38 H30 Cl2 F6 N6 O6 S2 |
| Calculated formula | C38 H30 Cl2 F6 N6 O6 S2 |
| Title of publication | Bis(2-{[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methylsulfanyl}-1<i>H</i>,3<i>H</i>^+^-benzimidazolium) 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate |
| Authors of publication | Hakim Al-arique, Q. N. M.; Jasinski, Jerry P.; Butcher, Ray J.; Yathirajan, H. S.; Narayana, B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 6 |
| Pages of publication | o1507 - o1508 |
| a | 9.48575 ± 0.00008 Å |
| b | 23.6316 ± 0.0002 Å |
| c | 17.86775 ± 0.00015 Å |
| α | 90° |
| β | 100.206 ± 0.0009° |
| γ | 90° |
| Cell volume | 3941.91 ± 0.06 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0588 |
| Residual factor for significantly intense reflections | 0.0496 |
| Weighted residual factors for significantly intense reflections | 0.1515 |
| Weighted residual factors for all reflections included in the refinement | 0.1581 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181181 (current) | 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 2/22/60. |
2226065.cif 2226065.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. |
2226065.cif 2226065.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226065.cif 2226065.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. | 2226065.cif 2226065.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226065.cif 2226065.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226065.cif 2226065.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226065.cif |
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Users of the data should acknowledge the original authors of the
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