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Information card for entry 4064661
Preview
| Coordinates | 4064661.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H35 B9 N2 Zr |
|---|---|
| Calculated formula | C19 H35 B9 N2 Zr |
| SMILES | [Zr]123456789%10([C]%11%12%13([CH]%14%151[BH]1%168[BH]8%179[BH]9%10%11[BH]%10%11%17[BH]%17%168[BH]8%151[BH]1%12%14[BH]%139%10[BH]%11%1781)C(C)(C)[c]12[c]23cccc[c]42[cH]5[cH]61)[NH](C)CCCN7C |
| 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 | 16.032 ± 0.003 Å |
| b | 8.8154 ± 0.0015 Å |
| c | 17.216 ± 0.003 Å |
| α | 90° |
| β | 105.816 ± 0.003° |
| γ | 90° |
| Cell volume | 2341 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0911 |
| Residual factor for significantly intense reflections | 0.0488 |
| Weighted residual factors for significantly intense reflections | 0.1102 |
| Weighted residual factors for all reflections included in the refinement | 0.1346 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| 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. |
4064661.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064661.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064661.cif |
| 32985 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4064659, 4064660, 4064661 via cif-deposit CGI script. |
4064661.cif |
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