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Information card for entry 2240261
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| Coordinates | 2240261.cif |
|---|---|
| Structure factors | 2240261.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bromido-<i>fac</i>-tricarbonyl[5-phenyl-3-(pyridin-2-yl)-1<i>H</i>-1,2,4-triazole-κ^2^<i>N</i>,<i>N</i>']rhenium(I) |
|---|---|
| Formula | C16 H10 Br N4 O3 Re |
| Calculated formula | C16 H10 Br N4 O3 Re |
| SMILES | [Re]1(Br)([n]2c(cccc2)c2[n]1[nH]c(n2)c1ccccc1)(C#[O])(C#[O])C#[O] |
| Title of publication | Crystal structure of bromido-<i>fac</i>-tricarbonyl[5-phenyl-3-(pyridin-2-yl)-1<i>H</i>-1,2,4-triazole-κ^2^<i>N</i>,<i>N</i>']rhenium(I) |
| Authors of publication | Piletska, Kseniia; Domasevitch, Konstantin V.; Shtemenko, Alexander V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| Pages of publication | 587 - 589 |
| a | 20.8082 ± 0.0015 Å |
| b | 7.2521 ± 0.0004 Å |
| c | 24.386 ± 0.002 Å |
| α | 90° |
| β | 111.599 ± 0.007° |
| γ | 90° |
| Cell volume | 3421.5 ± 0.5 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0374 |
| Residual factor for significantly intense reflections | 0.0234 |
| Weighted residual factors for significantly intense reflections | 0.0481 |
| Weighted residual factors for all reflections included in the refinement | 0.0496 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.837 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181902 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/02 |
2240261.cif 2240261.hkl |
| 181322 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/02. |
2240261.cif 2240261.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240261.cif 2240261.hkl |
| 128014 | 2014-11-30 | cif/ hkl/ Adding structures of 2240261 via cif-deposit CGI script. |
2240261.cif 2240261.hkl |
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Users of the data should acknowledge the original authors of the
structural data.