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Information card for entry 2229849
Preview
| Coordinates | 2229849.cif |
|---|---|
| Structure factors | 2229849.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>cyclo</i>-Tri-μ-oxido-tris{[(η^5^,η^5^)-1,2-bis(cyclopentadienyl)-1,1,2,2-tetramethyldisilane]zirconium(IV)} |
|---|---|
| Formula | C42 H60 O3 Si6 Zr3 |
| Calculated formula | C42 H60 O3 Si6 Zr3 |
| SMILES | [cH]12[cH]3[cH]4[c]56[cH]1[Zr]1789%102346([c]2([cH]9[cH]8[cH]7[cH]12)[Si](C)(C)[Si]5(C)C)O[Zr]123456789([cH]%11[cH]4[c]3([cH]2[cH]1%11)[Si](C)(C)[Si]([c]16[cH]5[cH]9[cH]8[cH]71)(C)C)O[Zr]123456789([cH]%11[c]1([cH]2[cH]3[cH]4%11)[Si](C)(C)[Si]([c]18[cH]7[cH]6[cH]5[cH]91)(C)C)O%10 |
| Title of publication | <i>cyclo</i>-Tri-μ-oxido-tris{[(η^5^,η^5^)-1,2-bis(cyclopentadienyl)-1,1,2,2-tetramethyldisilane]zirconium(IV)}: a trimeric disila-bridged oxidozirconocene |
| Authors of publication | Arnold, Thomas; Braunschweig, Holger; Gruss, Katrin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | m391 |
| a | 8.5399 ± 0.0007 Å |
| b | 26.667 ± 0.002 Å |
| c | 20.9072 ± 0.0018 Å |
| α | 90° |
| β | 95.783 ± 0.001° |
| γ | 90° |
| Cell volume | 4737 ± 0.7 Å3 |
| Cell temperature | 174 ± 2 K |
| Ambient diffraction temperature | 174 ± 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 | 0.0342 |
| Residual factor for significantly intense reflections | 0.027 |
| Weighted residual factors for significantly intense reflections | 0.065 |
| Weighted residual factors for all reflections included in the refinement | 0.0693 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181219 (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 2/22/98. |
2229849.cif 2229849.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. |
2229849.cif 2229849.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2229849.cif 2229849.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229849.cif 2229849.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. | 2229849.cif 2229849.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229849.cif 2229849.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229849.cif 2229849.hkl |
| 19327 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229849 via cif-deposit CGI script. |
2229849.cif |
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