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Information card for entry 4065070
Preview
| Coordinates | 4065070.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H30 B10 Fe2 S2 |
|---|---|
| Calculated formula | C26 H30 B10 Fe2 S2 |
| SMILES | [Fe]12345678([c]9(C%10=C[C@@H]%11S[C]%12%13%14%15[BH]%16%17%18[BH]%19%20%21[BH]%22%23%24[BH]%25%12([BH]%12%26%23[BH]%23%20%22[BH]%20%16%19[BH]%16%14%17[BH]%13%25%12[BH]%26%23%20%16)[C]%15%18%21%24C%11(S%10)[c]%10%11[cH]%12[Fe]%13%14%15%16%17%18%10([cH]%11[cH]%13[cH]%12%14)[cH]%10[cH]%15[cH]%16[cH]%17[cH]%18%10)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81 |
| Title of publication | Reactivity of the 16-Electron CpCo versus Cp*Co Half-Sandwich Complex Containing ano-Carborane-1,2-dithiolate Ligand toward Ethynylferrocene |
| Authors of publication | Bai, Wenjuan; Liu, Guifeng; Guoyiqibayi, Gulnisa; Yan, Hong |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 19 |
| Pages of publication | 5188 |
| a | 9.335 ± 0.003 Å |
| b | 13.704 ± 0.004 Å |
| c | 22.207 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2840.9 ± 1.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.048 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0963 |
| Weighted residual factors for all reflections included in the refinement | 0.1009 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.141 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178503 (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 4/06/50. |
4065070.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4065070.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4065070.cif |
| 33150 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4065066, 4065067, 4065068, 4065069, 4065070 via cif-deposit CGI script. |
4065070.cif |
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Users of the data should acknowledge the original authors of the
structural data.