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Information card for entry 2018345
Preview
| Coordinates | 2018345.cif |
|---|---|
| Structure factors | 2018345.hkl |
| Original IUCr paper | HTML |
| Chemical name | (Acetonitrile-1κ<i>N</i>)[μ-1<i>H</i>-benzimidazole-2(3<i>H</i>)-thione- 1:2κ^2^<i>S</i>:<i>S</i>][1<i>H</i>-benzimidazole-2(3<i>H</i>)-thione- 2κ<i>S</i>]bis(μ-1,1-dioxo-1λ^6^,2-benzothiazole-3-thiolato)- 1:2κ^2^<i>S</i>^3^:<i>N</i>;1:2κ^2^<i>S</i>^3^:<i>S</i>^3^- dicopper(I)(<i>Cu</i>—<i>Cu</i>) |
|---|---|
| Formula | C30 H23 Cu2 N7 O4 S6 |
| Calculated formula | C30 H23 Cu2 N7 O4 S6 |
| SMILES | [Cu]123([Cu]([S]2C2=NS(=O)(=O)c4c2cccc4)([S]3=C2Nc3ccccc3N2)([N]2S(=O)(=O)c3c(C=2S1)cccc3)[S]=C1Nc2c(N1)cccc2)[N]#CC |
| Title of publication | The conformations of two copper(I) complexes of 1<i>H</i>-benzimidazole-2(3<i>H</i>)-thione and thiosaccharinate |
| Authors of publication | Dennehy, Mariana; Quinzani, Oscar V.; Faccio, Ricardo; Freire, Eleonora; Mombrú, Álvaro W. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | m12 - m16 |
| a | 8.0466 ± 0.0001 Å |
| b | 13.815 ± 0.0002 Å |
| c | 15.3621 ± 0.0002 Å |
| α | 87.739 ± 0.001° |
| β | 89.48 ± 0.001° |
| γ | 79.033 ± 0.001° |
| Cell volume | 1675.21 ± 0.04 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0622 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.1136 |
| Weighted residual factors for all reflections included in the refinement | 0.1183 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180852 (current) | 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 2/01/83. |
2018345.cif 2018345.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. |
2018345.cif 2018345.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018345.cif 2018345.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2018345.cif 2018345.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2018345.cif 2018345.hkl |
| 32201 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2018345, 2018346 via cif-deposit CGI script. |
2018345.cif |
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Users of the data should acknowledge the original authors of the
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