Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2019530
Preview
| Coordinates | 2019530.cif |
|---|---|
| Structure factors | 2019530.hkl |
| Original IUCr paper | HTML |
| Chemical name | Pentacarbonyl[(pentafluoroethyl)bis(piperidin-1-yl)phosphane-κ<i>P</i>]molybdenum(0) |
|---|---|
| Formula | C17 H20 F5 Mo N2 O5 P |
| Calculated formula | C17 H20 F5 Mo N2 O5 P |
| SMILES | [Mo]([P](N1CCCCC1)(N1CCCCC1)C(F)(F)C(F)(F)F)(C#[O])(C#[O])(C#[O])(C#[O])C#[O] |
| Title of publication | Two molybdenum pentacarbonyl complexes with electroneutral phosphane ligands: [bis(morpholin-4-yl)(pentafluoroethyl)phosphane-κ<i>P</i>]pentacarbonylmolybdenum(0) and pentacarbonyl[(pentafluoroethyl)bis(piperidin-1-yl)phosphane-κ<i>P</i>]molybdenum(0) |
| Authors of publication | Petrochko, Natalia G.; Peters, R. Gregory; Baughman, Russell G. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | 508 - 511 |
| a | 10.4472 ± 0.0003 Å |
| b | 15.8563 ± 0.0006 Å |
| c | 14.0067 ± 0.0006 Å |
| α | 90° |
| β | 105.11 ± 0.003° |
| γ | 90° |
| Cell volume | 2240.05 ± 0.15 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0383 |
| Residual factor for significantly intense reflections | 0.0284 |
| Weighted residual factors for significantly intense reflections | 0.068 |
| Weighted residual factors for all reflections included in the refinement | 0.0724 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181865 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/95. |
2019530.cif 2019530.hkl |
| 180863 | 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 2/01/95. |
2019530.cif 2019530.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. |
2019530.cif 2019530.hkl |
| 112421 | 2014-05-01 | cif/ hkl/ Adding structures of 2019529, 2019530 via cif-deposit CGI script. |
2019530.cif 2019530.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.