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Information card for entry 7205888
Preview
| Coordinates | 7205888.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C10 H9 N3 O S |
|---|---|
| Calculated formula | C10 H9 N3 O S |
| SMILES | c1cncc(n1)NC(=O)Cc1cscc1 |
| Title of publication | C‒H⋯π synthon repetitivity in coordination compounds, established from single-crystal and powder diffraction |
| Authors of publication | Khavasi, Hamid Reza; Salimi, Ali Reza; Eshtiagh-Hosseini, Hossein; Amini, Mostafa M. |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 11 |
| Pages of publication | 3710 |
| a | 7.637 ± 0.0015 Å |
| b | 14.692 ± 0.003 Å |
| c | 9.4326 ± 0.0019 Å |
| α | 90° |
| β | 98.76 ± 0.03° |
| γ | 90° |
| Cell volume | 1046 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0692 |
| Residual factor for significantly intense reflections | 0.057 |
| Weighted residual factors for significantly intense reflections | 0.1414 |
| Weighted residual factors for all reflections included in the refinement | 0.1496 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7205888.cif |
| 180389 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/58. |
7205888.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205888.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205888.cif |
| 21043 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7205888, 7205889, 7205890, 7205891 via cif-deposit CGI script. |
7205888.cif |
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Users of the data should acknowledge the original authors of the
structural data.