Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4067454
Preview
| Coordinates | 4067454.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C45 H54 B8 Fe N2 O P3 |
|---|---|
| Calculated formula | C45 H54 B8 Fe N2 O P3 |
| SMILES | [P]([Fe]1234([BH]567[CH]89[BH]%10%115[BH]5%128[BH]169[BH]13%12[BH]3%115[BH]27%10[BH]413)(C#N)C#[O])(CC)(CC)CC.N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Paramagnetic 10-Vertex Ferramonocarboranes |
| Authors of publication | Adams, Christopher J.; Franken, Andreas; Hodson, Bruce E.; McGrath, Thomas D.; Stone, F. Gordon A. |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 10 |
| Pages of publication | 2377 |
| a | 14.296 ± 0.005 Å |
| b | 10.49 ± 0.003 Å |
| c | 30.43 ± 0.011 Å |
| α | 90° |
| β | 91.011 ± 0.013° |
| γ | 90° |
| Cell volume | 4563 ± 3 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0546 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.0937 |
| Weighted residual factors for all reflections included in the refinement | 0.1012 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178565 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/74. |
4067454.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4067454.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4067454.cif |
| 34207 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4067453, 4067454, 4067455 via cif-deposit CGI script. |
4067454.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.