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Information card for entry 2229958
Preview
| Coordinates | 2229958.cif |
|---|---|
| Structure factors | 2229958.hkl |
| Original IUCr paper | HTML |
| Chemical name | Trichlorido(tetrahydrofuran){(1,2,3,3a,7a-η)-1-[2-(1-trimethylsilyl- 1<i>H</i>-imidazol-2-yl-κ<i>N</i>^3^)-1-methylpropyl]indenyl}zirconium(IV) |
|---|---|
| Formula | C23 H33 Cl3 N2 O Si Zr |
| Calculated formula | C23 H33 Cl3 N2 O Si Zr |
| SMILES | [Zr]12345(Cl)(Cl)(Cl)([O]6CCCC6)[n]6c(n([Si](C)(C)C)cc6)CC(C)(C)[c]61[cH]2[cH]3[c]14cccc[c]561 |
| Title of publication | Trichlorido(tetrahydrofuran){(1,2,3,3a,7a-η)-1-[2-(1-trimethylsilyl-1<i>H</i>-imidazol-2-yl-κ<i>N</i>^3^)-1-methylpropyl]indenyl}zirconium(IV) |
| Authors of publication | Guan, Shengzhou; Nie, Wanli; Borzov, Maxim V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | m540 - m541 |
| a | 10.6274 ± 0.0008 Å |
| b | 10.9496 ± 0.0007 Å |
| c | 13.1397 ± 0.0009 Å |
| α | 102.72 ± 0.001° |
| β | 101.416 ± 0.001° |
| γ | 110.456 ± 0.001° |
| Cell volume | 1332.73 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0564 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0872 |
| Weighted residual factors for all reflections included in the refinement | 0.0925 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181220 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/99. |
2229958.cif 2229958.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229958.cif 2229958.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229958.cif 2229958.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2229958.cif 2229958.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229958.cif 2229958.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2229958.cif 2229958.hkl |
| 20014 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2229958 via cif-deposit CGI script. |
2229958.cif |
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Users of the data should acknowledge the original authors of the
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