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Information card for entry 8103260
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| Coordinates | 8103260.cif |
|---|
| Chemical name | 2-(2-(2-(2-(1<i>H</i>-benzo[<i>d</i>]imidazol-2-yl)phenyl)disulfanyl)phenyl) -1<i>H</i>-benzo[<i>d</i>]imidazole-<i>N</i>,<i>N'</i>-dionium sulfate tetrahydrate |
|---|---|
| Formula | C26 H28 N4 O8 S3 |
| Calculated formula | C26 H28 N4 O8 S3 |
| SMILES | S(Sc1c(c2[nH]c3c([nH+]2)cccc3)cccc1)c1c(c2[nH]c3c([nH+]2)cccc3)cccc1.S(=O)(=O)([O-])[O-].O.O.O.O |
| Title of publication | Refinement of the crystal structure of 2-{2-[2-(1H-benzo[d]imidazol-2-ylphenyl)disulfanyl]phenyl}-1H-benzo[d]imidazole-N,N'-diium sulfate tetrahydrate, [C26H20N4S2][SO4] • 4H2O, at 100 K |
| Authors of publication | Irvin Booysen; Thulani Hlela; Anna Soares; Thomas Gerber; Eric Hosten; Richard Betz |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2011 |
| Journal volume | 226 |
| Journal issue | 4 |
| Pages of publication | 639 |
| a | 14.805 ± 0.0003 Å |
| b | 15.157 ± 0.0004 Å |
| c | 12.313 ± 0.0003 Å |
| α | 90° |
| β | 90.206 ± 0.001° |
| γ | 90° |
| Cell volume | 2763.01 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0405 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.0995 |
| Weighted residual factors for all reflections included in the refinement | 0.1023 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176728 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8103260.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8103260.cif |
| 32602 | 2012-02-09 | ../uploads/cif-deposit/cod/cif Adding structures of 8103260 via cif-deposit CGI script. |
8103260.cif |
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