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Information card for entry 4069913
Preview
| Coordinates | 4069913.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H41 B10 Cl2 Li O2 Zr |
|---|---|
| Calculated formula | C20 H41 B10 Cl2 Li O2 Zr |
| SMILES | [Zr]1234567([Cl][Li]([Cl]1)([O]1CCCC1)[O]1CCCC1)([C]189%10[C]%11%12%133[BH]3%141[BH]1%158[BH]8%169[BH]92%10%11[BH]2%10%16[BH]%11%139[BH]9%123[BH]3%141[BH]%1528[BH]%10%1193)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C |
| Title of publication | Synthesis and Structural Characterization of Zirconium−Carboryne Complexes |
| Authors of publication | Ren, Shikuo; Deng, Liang; Chan, Hoi-Shan; Xie, Zuowei |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 19 |
| Pages of publication | 5749 |
| a | 9.8166 ± 0.0006 Å |
| b | 18.5061 ± 0.0011 Å |
| c | 17.2737 ± 0.001 Å |
| α | 90° |
| β | 96.167 ± 0.001° |
| γ | 90° |
| Cell volume | 3119.9 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0697 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.1205 |
| Weighted residual factors for all reflections included in the refinement | 0.1371 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178588 (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 4/06/99. |
4069913.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4069913.cif |
| 40511 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4069913, 4069914, 4069915, 4069916, 4069917, 4069918, 4069919, 4069920, 4069921 via cif-deposit CGI script. |
4069913.cif |
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Users of the data should acknowledge the original authors of the
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