Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7016077
Preview
| Coordinates | 7016077.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H62 F4 Ir N O3 P2 |
|---|---|
| Calculated formula | C42 H62 F4 Ir N O3 P2 |
| SMILES | c1(c(c(F)nc(c1F)F)F)[IrH]1(O=C(O1)O)([P](C(C)C)(C(C)C)C(C)C)[P](C(C)C)(C(C)C)C(C)C.c1ccccc1.c1ccccc1.c1ccccc1 |
| Title of publication | Facile oxidative addition of water at iridium: reactivity of trans-[Ir(4-C(5)NF(4))(H)(OH)(PiPr(3))(2)] towards CO(2) and NH(3). |
| Authors of publication | Kläring, Paul; Pahl, Stefanie; Braun, Thomas; Penner, Anna |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 25 |
| Pages of publication | 6785 - 6791 |
| a | 13.0103 ± 0.0008 Å |
| b | 13.5035 ± 0.0007 Å |
| c | 14.5047 ± 0.0007 Å |
| α | 103.313 ± 0.004° |
| β | 107.097 ± 0.004° |
| γ | 108.962 ± 0.004° |
| Cell volume | 2148.7 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0545 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for significantly intense reflections | 0.1037 |
| Weighted residual factors for all reflections included in the refinement | 0.1137 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179864 (current) | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/60. |
7016077.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7016077.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7016077.cif |
| 23624 | 2011-08-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7016075, 7016076, 7016077, 7016078 via cif-deposit CGI script. |
7016077.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.