Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4315349
Preview
| Coordinates | 4315349.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | SiP3(dmpe)Fe |
|---|---|
| Formula | C16 H43 Fe P5 Si |
| Calculated formula | C16 H43 Fe P5 Si |
| SMILES | [Fe]123([P](C[Si](C[P]1(C)C)(C[P]2(C)C)C)(C)C)[P](CC[P]3(C)C)(C)C |
| Title of publication | Synthesis and Characterization of Pentaphosphino Zero-Valent Iron Complexes and Their Corresponding Iron(II)-Chloride and -Hydride Complexes |
| Authors of publication | Kristen A. Thoreson; Angela D. Follett; Kristopher McNeill |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 3942 - 3949 |
| a | 17.79 ± 0.009 Å |
| b | 14.919 ± 0.007 Å |
| c | 9.317 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2473 ± 2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0432 |
| Residual factor for significantly intense reflections | 0.0339 |
| Weighted residual factors for significantly intense reflections | 0.062 |
| Weighted residual factors for all reflections included in the refinement | 0.0645 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301837 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
4315349.cif |
| 179233 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/53. |
4315349.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4315349.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4315349.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
4315349.cif |
| 8504 | 2011-02-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4315349 via cif-deposit CGI script. |
4315349.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.