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Information card for entry 1505063
Preview
| Coordinates | 1505063.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H18 N4 S2 |
|---|---|
| Calculated formula | C8 H18 N4 S2 |
| Title of publication | Investigation of inter-ion interactions in N,N,N',N'-tetramethylethylenediammonium dithiocyanate via experimental and theoretical charge density studies. |
| Authors of publication | Munshi, Parthapratim; Cameron, Elinor; Row, Tayur N Guru; Ferrara, Joseph D.; Cameron, T. Stanley |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2007 |
| Journal volume | 111 |
| Journal issue | 32 |
| Pages of publication | 7888 - 7897 |
| a | 5.8915 ± 0.0002 Å |
| b | 6.8875 ± 0.0002 Å |
| c | 8.2113 ± 0.0002 Å |
| α | 73.895 ± 0.001° |
| β | 79.228 ± 0.001° |
| γ | 85.917 ± 0.003° |
| Cell volume | 314.412 ± 0.016 Å3 |
| Cell temperature | 113 ± 0.2 K |
| Ambient diffraction temperature | 113 ± 0.2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0288 |
| Residual factor for significantly intense reflections | 0.0187 |
| Weighted residual factors for all reflections included in the refinement | 0.0174 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.6901 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 191011 (current) | 2017-01-27 | cif/1/50/50/ (antanas@echidna.ibt.lt) Adding the _atom_site_type_symbol data item in entry 1505063.c |
1505063.cif |
| 191010 | 2017-01-27 | cif/1/50/50/ (antanas@echidna.ibt.lt) Marking atom 'DUM0' as a dummy atom in entry 1505063. |
1505063.cif |
| 176729 | 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 1. |
1505063.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505063.cif |
| 45316 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505063 via cif-deposit CGI script. |
1505063.cif |
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Users of the data should acknowledge the original authors of the
structural data.