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Information card for entry 4067455
Preview
| Coordinates | 4067455.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C47 H56 B8 Cl2 Fe Ir N O2 P3 |
|---|---|
| Calculated formula | C47 H56 B8 Cl2 Fe Ir N O2 P3 |
| SMILES | [Ir]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([N]#C[Fe]1234([P](CC)(CC)CC)([BH]567[CH]89[BH]%10%115[BH]5%128[BH]169[BH]13%12[BH]3%115[BH]27%10[BH]413)C#[O])([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].ClCCl |
| 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 | 11.1023 ± 0.001 Å |
| b | 14.6186 ± 0.0014 Å |
| c | 18.007 ± 0.002 Å |
| α | 110.586 ± 0.002° |
| β | 98.582 ± 0.002° |
| γ | 104.909 ± 0.002° |
| Cell volume | 2549.3 ± 0.4 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 9 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0549 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.0906 |
| Weighted residual factors for all reflections included in the refinement | 0.0989 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 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. |
4067455.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4067455.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4067455.cif |
| 34207 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4067453, 4067454, 4067455 via cif-deposit CGI script. |
4067455.cif |
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