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Information card for entry 7205891
Preview
| Coordinates | 7205891.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H9 Hg I2 N3 O S |
|---|---|
| Calculated formula | C10 H9 Hg I2 N3 O S |
| SMILES | c1c[n](cc(n1)NC(=O)Cc1cscc1)[Hg](I)I |
| 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 | 17.4171 ± 0.0018 Å |
| b | 10.4197 ± 0.0011 Å |
| c | 8.7144 ± 0.0009 Å |
| α | 90° |
| β | 92.169 ± 0.008° |
| γ | 90° |
| Cell volume | 1580.4 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.1153 |
| Residual factor for significantly intense reflections | 0.0681 |
| Weighted residual factors for significantly intense reflections | 0.1417 |
| Weighted residual factors for all reflections included in the refinement | 0.1616 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206958 (current) | 2018-03-15 | Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1 |
7205891.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. |
7205891.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205891.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205891.cif |
| 21043 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7205888, 7205889, 7205890, 7205891 via cif-deposit CGI script. |
7205891.cif |
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Users of the data should acknowledge the original authors of the
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