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Information card for entry 2019719
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| Coordinates | 2019719.cif |
|---|---|
| Structure factors | 2019719.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(Furan-2-yl)-1-[(furan-2-yl)methyl]-1<i>H</i>-benzimidazol-3-ium chloride monohydrate |
|---|---|
| Formula | C16 H15 Cl N2 O3 |
| Calculated formula | C16 H15 Cl N2 O3 |
| Title of publication | Structure determination of three furan-substituted benzimidazoles and calculation of π‒π and C—H···π interaction energies |
| Authors of publication | Geiger, David K.; Geiger, H. Cristina; Deck, Jared M. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| a | 4.87 ± 0.0007 Å |
| b | 18.694 ± 0.003 Å |
| c | 17.196 ± 0.003 Å |
| α | 90° |
| β | 98.05 ± 0.005° |
| γ | 90° |
| Cell volume | 1550.1 ± 0.4 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0433 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.0901 |
| Weighted residual factors for all reflections included in the refinement | 0.0939 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKa |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181867 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/97. |
2019719.cif 2019719.hkl |
| 180865 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/97. |
2019719.cif 2019719.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019719.cif 2019719.hkl |
| 126569 | 2014-11-07 | cif/ hkl/ Adding structures of 2019718, 2019719, 2019720 via cif-deposit CGI script. |
2019719.cif 2019719.hkl |
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Users of the data should acknowledge the original authors of the
structural data.