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Information card for entry 2228724
Preview
| Coordinates | 2228724.cif |
|---|---|
| Structure factors | 2228724.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-[(3-Benzamidomethyl-6-phenyl-6,7-dihydro-5<i>H</i>-1,2,4- triazolo[3,4-<i>b</i>][1,3,4]thiadiazin-7-yl)carbonyl]-3-phenyl- 1,2,3-oxadiazol-3-ium-5-olate 0.06-hydrate |
|---|---|
| Formula | C27 H21.13 N7 O4.06 S |
| Calculated formula | C27 H21.125 N7 O4.0625 S |
| Title of publication | 4-[(3-Benzamidomethyl-6-phenyl-6,7-dihydro-5<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazin-7-yl)carbonyl]-3-phenyl-1,2,3-oxadiazol-3-ium-5-olate 0.06-hydrate |
| Authors of publication | Fun, Hoong-Kun; Hemamalini, Madhukar; Nithinchandra; Kalluraya, Balakrishna |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | o128 - o129 |
| a | 15.6242 ± 0.0019 Å |
| b | 18.743 ± 0.0019 Å |
| c | 18.9689 ± 0.0019 Å |
| α | 111.235 ± 0.002° |
| β | 93.97 ± 0.002° |
| γ | 101.636 ± 0.002° |
| Cell volume | 5009.4 ± 0.9 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.0738 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1144 |
| Weighted residual factors for all reflections included in the refinement | 0.141 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181208 (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 2/22/87. |
2228724.cif 2228724.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. |
2228724.cif 2228724.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228724.cif 2228724.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. | 2228724.cif 2228724.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228724.cif 2228724.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228724.cif 2228724.hkl |
| 9857 | 2011-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 2228724 via cif-deposit CGI script. |
2228724.cif |
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Users of the data should acknowledge the original authors of the
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