Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2019791
Preview
| Coordinates | 2019791.cif |
|---|---|
| Structure factors | 2019791.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>fac</i>-(Acetonitrile-κ<i>N</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^)tricarbonylrhenium(I)‒hexane‒acetonitrile (2/1/2) |
|---|---|
| Formula | C46 H43 N5 O7 Re |
| Calculated formula | C46 H43 N5 O7 Re |
| 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 | 12.4549 ± 0.0003 Å |
| b | 15.5837 ± 0.0004 Å |
| c | 21.1975 ± 0.0005 Å |
| α | 90° |
| β | 94.5206 ± 0.0011° |
| γ | 90° |
| Cell volume | 4101.5 ± 0.17 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0426 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.1031 |
| Weighted residual factors for all reflections included in the refinement | 0.1058 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2019791.cif 2019791.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. |
2019791.cif 2019791.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. |
2019791.cif 2019791.hkl |
| 129968 | 2015-01-18 | cif/ hkl/ Adding structures of 2019791, 2019792 via cif-deposit CGI script. |
2019791.cif 2019791.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.