Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1541893
Preview
| Coordinates | 1541893.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | iPr(PDI)Co(PCO) |
|---|---|
| Formula | C42 H59 Co N3 O3 P |
| Calculated formula | C42 H59 Co N3 O3 P |
| SMILES | [Co]12(P=C=O)[N](=C(c3[n]1c(C(=[N]2c1c(cccc1C(C)C)C(C)C)C)ccc3)C)c1c(cccc1C(C)C)C(C)C.O1CCCC1.O1CCCC1 |
| Title of publication | Isolation of Au-, Co-η1PCO and Cu-η2PCO complexes, conversion of an Ir‒η1PCO complex into a dimetalladiphosphene, and an interaction-free PCO anion |
| Authors of publication | Liu, Liu; Ruiz, David A.; Dahcheh, Fatme; Bertrand, Guy; Suter, Riccardo; Tondreau, Aaron M.; Grützmacher, Hansjörg |
| Journal of publication | Chem. Sci. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 3 |
| Pages of publication | 2335 |
| a | 10.1044 ± 0.0005 Å |
| b | 14.1614 ± 0.0007 Å |
| c | 15.802 ± 0.0007 Å |
| α | 111.476 ± 0.004° |
| β | 93.948 ± 0.004° |
| γ | 104.766 ± 0.004° |
| Cell volume | 2001.36 ± 0.19 Å3 |
| Cell temperature | 105 ± 2 K |
| Ambient diffraction temperature | 105 ± 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 | 0.0852 |
| Residual factor for significantly intense reflections | 0.0712 |
| Weighted residual factors for significantly intense reflections | 0.1356 |
| Weighted residual factors for all reflections included in the refinement | 0.1417 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.158 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 177722 (current) | 2016-03-05 | cif/ Updating files of 1541885, 1541886, 1541887, 1541888, 1541889, 1541890, 1541891, 1541892, 1541893, 1541894 Original log message: Adding full bibliography for 1541885--1541894.cif. |
1541893.cif |
| 173489 | 2016-01-05 | cif/ Adding structures of 1541885, 1541886, 1541887, 1541888, 1541889, 1541890, 1541891, 1541892, 1541893, 1541894 via cif-deposit CGI script. |
1541893.cif |
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.