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Information card for entry 4064660
Preview
| Coordinates | 4064660.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H64 B18 Li2 N4 Zr2 |
|---|---|
| Calculated formula | C30 H64 B18 Li2 N4 Zr2 |
| SMILES | [Zr]123456789%10%11[C]%12%13%14([CH]%15%161[BH]1%179[BH]9%18%10[BH]%10%11%12[BH]%11%12%18[BH]%18%179([BH]9%161[BH]1%13%15[BH]%14%10%11[BH]%12%1891)[Li][N]1(C)CCCN([Zr]19%10%11%12%13%14%15%16%17[C]%18%19%20([CH]%21%22%11[BH]%11%23%17[BH]%17%24%15[BH]%15%16%18[BH]%16%18%24[BH]%24%23%17([BH]%17%22%11[BH]%11%19%21[BH]%20%15%16[BH]%18%24%17%11)[Li][N]8(C)CCCN7C)C(C)(C)[c]7%12[cH]%13[cH]%14[cH]9[cH]%107)C)C(C)(C)[c]12[cH]3[cH]4[cH]5[cH]61 |
| Title of publication | Facile Synthesis ofansa-Zirconocenes Incorporating a Linked Dicarbollyl Ligand via Direct Deboration of Zirconocene Carboranyl Complexes |
| Authors of publication | Sit, Mei-Mei; Chan, Hoi-Shan; Xie, Zuowei |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 13 |
| Pages of publication | 3449 |
| a | 29.602 ± 0.004 Å |
| b | 15.3979 ± 0.0018 Å |
| c | 20.41 ± 0.002 Å |
| α | 90° |
| β | 109.55 ± 0.002° |
| γ | 90° |
| Cell volume | 8766.7 ± 1.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1126 |
| Residual factor for significantly intense reflections | 0.0694 |
| Weighted residual factors for significantly intense reflections | 0.1675 |
| Weighted residual factors for all reflections included in the refinement | 0.1868 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178540 (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 4/06/46. |
4064660.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064660.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064660.cif |
| 32985 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4064659, 4064660, 4064661 via cif-deposit CGI script. |
4064660.cif |
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Users of the data should acknowledge the original authors of the
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