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Information card for entry 2019792
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| Coordinates | 2019792.cif |
|---|---|
| Structure factors | 2019792.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | <i>fac</i>-(2-{[3,5-Bis(4-methoxyphenyl)-2<i>H</i>-pyrrol-2-ylidene-κ<i>N</i>^1^]amino}-3,5-bis(4-methoxyphenyl)-1<i>H</i>-pyrrol-1-ido-κ<i>N</i>^1^)tricarbonyl(dimethyl sulfoxide-κ<i>O</i>)rhenium(I), |
|---|---|
| Formula | C41 H36 N3 O8 Re S |
| Calculated formula | C41 H36 N3 O8 Re S |
| SMILES | [Re]1([O]=S(C)C)(n2c(N=c3[n]1c(cc3c1ccc(OC)cc1)c1ccc(OC)cc1)c(cc2c1ccc(OC)cc1)c1ccc(OC)cc1)(C#[O])(C#[O])C#[O] |
| Title of publication | Two <i>fac</i>-tricarbonylrhenium(I) azadipyrromethene (ADPM) complexes: ligand-substitution effect on crystal structure |
| Authors of publication | Cibian, Mihaela; Bessette, André; O'Connor, Andrew; Ferreira, Janaina G.; Hanan, Garry S. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| a | 10.7054 ± 0.0004 Å |
| b | 10.933 ± 0.0004 Å |
| c | 16.7416 ± 0.0007 Å |
| α | 78.195 ± 0.002° |
| β | 81.029 ± 0.002° |
| γ | 75.883 ± 0.002° |
| Cell volume | 1848.46 ± 0.13 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 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 | 0.0318 |
| Residual factor for significantly intense reflections | 0.0316 |
| Weighted residual factors for significantly intense reflections | 0.0883 |
| Weighted residual factors for all reflections included in the refinement | 0.0885 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.123 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181867 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/97. |
2019792.cif 2019792.hkl |
| 180865 | 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 2/01/97. |
2019792.cif 2019792.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. |
2019792.cif 2019792.hkl |
| 129968 | 2015-01-18 | cif/ hkl/ Adding structures of 2019791, 2019792 via cif-deposit CGI script. |
2019792.cif 2019792.hkl |
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Users of the data should acknowledge the original authors of the
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