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Information card for entry 2242064
Preview
| Coordinates | 2242064.cif |
|---|---|
| Structure factors | 2242064.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>trans</i>-Bis[μ-2-(1,3-benzothiazol-2-yl)phenolato]-κ^3^<i>N</i>,<i>O</i>:<i>O</i>;κ^3^<i>O</i>:<i>N</i>,<i>O</i>-bis[<i>fac</i>-tricarbonylrhenium(I)] |
|---|---|
| Formula | C32 H16 N2 O8 Re2 S2 |
| Calculated formula | C32 H16 N2 O8 Re2 S2 |
| SMILES | c12c(cccc1)[n]1c(c3c([O]4[Re]1(C#[O])(C#[O])(C#[O])[O]1c5c(c6[n](c7c(cccc7)s6)[Re]41(C#[O])(C#[O])C#[O])cccc5)cccc3)s2 |
| Title of publication | Crystal structure of the <i>cis</i> and <i>trans</i> polymorphs of bis[μ-2-(1,3-benzothiazol-2-yl)phenolato]-κ^3^<i>N</i>,<i>O</i>:<i>O</i>;κ^3^<i>O</i>:<i>N</i>,<i>O</i>-bis[<i>fac</i>-tricarbonylrhenium(I)] |
| Authors of publication | Priyatharsini, Maruthupandiyan; Shankar, Bhaskaran; Sathiyendiran, Malaichamy; Srinivasan, Navaneethakrishnan; Krishnakumar, Rajaputi Venkatraman |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 2 |
| Pages of publication | 310 - 313 |
| a | 8.925 ± 0.0011 Å |
| b | 9.7342 ± 0.0012 Å |
| c | 10.0844 ± 0.0012 Å |
| α | 66.438 ± 0.005° |
| β | 75.636 ± 0.005° |
| γ | 63.585 ± 0.005° |
| Cell volume | 716.58 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0393 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0858 |
| Weighted residual factors for all reflections included in the refinement | 0.0876 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 193934 (current) | 2017-03-05 | cif/ hkl/ Adding structures of 2242064, 2242065 via cif-deposit CGI script. |
2242064.cif 2242064.hkl |
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