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Information card for entry 2239347
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| Coordinates | 2239347.cif |
|---|---|
| Structure factors | 2239347.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 2-Thioureido-1<i>H</i>-benzimidazol-3-ium chloride monohydrate |
|---|---|
| Formula | C8 H11 Cl N4 O S |
| Calculated formula | C8 H11 Cl N4 O S |
| SMILES | S=C(N)Nc1[nH]c2ccccc2[nH+]1.O.[Cl-] |
| Title of publication | 2-Thioureido-1<i>H</i>-benzimidazol-3-ium chloride monohydrate |
| Authors of publication | Sundaresan, C. N.; Singh, Dheeraj Kumar; Nanubolu, Jagadeesh Babu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | o553 |
| a | 9.3027 ± 0.0006 Å |
| b | 8.7038 ± 0.0005 Å |
| c | 14.5503 ± 0.0008 Å |
| α | 90° |
| β | 109.143 ± 0.003° |
| γ | 90° |
| Cell volume | 1112.97 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0339 |
| Residual factor for significantly intense reflections | 0.0315 |
| Weighted residual factors for significantly intense reflections | 0.0813 |
| Weighted residual factors for all reflections included in the refinement | 0.0829 |
| 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 |
|---|---|---|---|
| 181893 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239347.cif 2239347.hkl |
| 181312 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/93. |
2239347.cif 2239347.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2239347.cif 2239347.hkl |
| 109630 | 2014-04-17 | cif/ hkl/ Adding structures of 2239347 via cif-deposit CGI script. |
2239347.cif 2239347.hkl |
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