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Information card for entry 7113825
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| Coordinates | 7113825.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Isothiocyanato(1,3,4-triphenyl-1,2,4-triazol-5-ylidene) (1-C6H4-3,4-diphenyl-1,2,4-triazol-5-ylidene)nitridorhenium(V) |
|---|---|
| Formula | C41 H29 N8 Re S |
| Calculated formula | C41 H29 N8 Re S |
| SMILES | [Re]1(#N)(=C2N(c3ccccc3)C(=NN2c2ccccc2)c2ccccc2)(=C2N(c3ccccc3)C(=NN2c2ccccc12)c1ccccc1)N=C=S |
| Title of publication | Stable nitridorhenium(V) complexes with an N-heterocyclic carbene |
| Authors of publication | Braband, Henrik; Abram, Ulrich |
| Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
| Year of publication | 2003 |
| Journal issue | 19 |
| Pages of publication | 2436 - 2437 |
| a | 15.229 ± 0.003 Å |
| b | 12.32 ± 0.002 Å |
| c | 19.344 ± 0.002 Å |
| α | 90° |
| β | 103.11 ± 0.01° |
| γ | 90° |
| Cell volume | 3534.8 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0909 |
| Residual factor for significantly intense reflections | 0.0521 |
| Weighted residual factors for significantly intense reflections | 0.1362 |
| Weighted residual factors for all reflections included in the refinement | 0.1677 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.79 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 7104816 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210586 (current) | 2018-09-08 | cif/7/ Updating bibliography in entries 7104815-7104816, 7113824-7113825. Marking entries 7113824-7113825 as duplicates of entries 7104815-7104816. |
7113825.cif |
| 180252 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/38. |
7113825.cif |
| 115296 | 2014-06-02 | cif/ Adding structures of 7113824, 7113825 via cif-deposit CGI script. |
7113825.cif |
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