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Information card for entry 4065066
Preview
| Coordinates | 4065066.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H36 B9 Co Fe2 S2 |
|---|---|
| Calculated formula | C31 H36 B9 Co Fe2 S2 |
| SMILES | [Co]123456([S]7[C]89%10[C]%11%12([S]1C(=C)[c]1%13[Fe]%14%15%16%17%18%19%20([cH]1[cH]%14[cH]%15[cH]%13%16)[cH]1[cH]%18[cH]%19[cH]%20[cH]%171)[B]1%138(CC27[c]27[cH]8[Fe]%14%15%16%17%18%192([cH]7[cH]%14[cH]8%15)[cH]2[cH]%16[cH]%17[cH]%18[cH]%192)[BH]279[BH]8%10[BH]9%102[BH]217[BH]1%11%13[BH]7%11%12[BH]89([H]7)[BH]%1021%11)[cH]1[cH]4[cH]6[cH]5[cH]31 |
| 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 | 11.3572 ± 0.0011 Å |
| b | 23.482 ± 0.002 Å |
| c | 11.8573 ± 0.0011 Å |
| α | 90° |
| β | 93.543 ± 0.002° |
| γ | 90° |
| Cell volume | 3156.2 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0983 |
| Residual factor for significantly intense reflections | 0.0502 |
| Weighted residual factors for significantly intense reflections | 0.0716 |
| Weighted residual factors for all reflections included in the refinement | 0.0842 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.945 |
| 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. |
4065066.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4065066.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4065066.cif |
| 33150 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4065066, 4065067, 4065068, 4065069, 4065070 via cif-deposit CGI script. |
4065066.cif |
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Users of the data should acknowledge the original authors of the
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