Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4302946
Preview
| Coordinates | 4302946.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H48 N2 O3 P2 W |
|---|---|
| Calculated formula | C24 H48 N2 O3 P2 W |
| SMILES | C(C)(C)[P](C(C)C)(C(C)C)[W]([N]#CN(C)C)(C#[O])(C#[O])([P](C(C)C)(C(C)C)C(C)C)C#[O] |
| Title of publication | Experimental and Computational Studies of Binding of Dinitrogen, Nitriles, Azides, Diazoalkanes, Pyridine, and Pyrazines to M(PR3)2(CO)3 (M = Mo, W; R = Me,iPr). |
| Authors of publication | Patrick Achord; Etsuko Fujita; James T. Muckerman; Brian Scott; George C. Fortman; Manuel Temprado; Xiaochen Cai; Burjor Captain; Derek Isrow; John J. Weir; James Eric McDonough; Carl D. Hoff |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2009 |
| Journal volume | 48 |
| Pages of publication | 7891 - 7904 |
| a | 13.1406 ± 0.0006 Å |
| b | 11.463 ± 0.0005 Å |
| c | 20.0187 ± 0.0011 Å |
| α | 90° |
| β | 107.743 ± 0.001° |
| γ | 90° |
| Cell volume | 2872 ± 0.2 Å3 |
| Cell temperature | 120 ± 1 K |
| Ambient diffraction temperature | 120 ± 1 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 | 0.0308 |
| Residual factor for significantly intense reflections | 0.0287 |
| Weighted residual factors for significantly intense reflections | 0.0753 |
| Weighted residual factors for all reflections included in the refinement | 0.0761 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.604 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179067 (current) | 2016-03-22 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/29. |
4302946.cif |
| 131275 | 2015-02-06 | cif/4/30/29/ (antanas@tasmanijos-velnias) Removing extra doubledots from CIF 4302945 4302946. |
4302946.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4302946.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4302946.cif |
| 1125 | 2010-04-25 | cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition. |
4302946.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.