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Information card for entry 4071957
Preview
| Coordinates | 4071957.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Compound 1 |
|---|---|
| Formula | C29 H40 Si2 Zr |
| Calculated formula | C29 H40 Si2 Zr |
| SMILES | [Zr]123456789([c]%10(C([c]%115[cH]6[cH]7[cH]8[cH]9%11)(C)C)[c]51cccc[c]25[c]13cccc[c]4%101)(C[Si](C)(C)C)C[Si](C)(C)C |
| Title of publication | Ligand Mobility and Solution Structures of the Metallocenium Ion Pairs [Me2C(Cp)(fluorenyl)MCH2SiMe3+···X−] (M = Zr, Hf; X = MeB(C6F5)3, B(C6F5)4) |
| Authors of publication | Alonso-Moreno, Carlos; Lancaster, Simon J.; Wright, Joseph A.; Hughes, David L.; Zuccaccia, Cristiano; Correa, Andrea; Macchioni, Alceo; Cavallo, Luigi; Bochmann, Manfred |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 21 |
| Pages of publication | 5474 |
| a | 37.304 ± 0.0009 Å |
| b | 16.6904 ± 0.0003 Å |
| c | 8.9689 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5584.2 ± 0.2 Å3 |
| Cell temperature | 180 ± 1 K |
| Ambient diffraction temperature | 180 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.1192 |
| Residual factor for significantly intense reflections | 0.0642 |
| Weighted residual factors for significantly intense reflections | 0.1008 |
| Weighted residual factors for all reflections included in the refinement | 0.1121 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mo-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178608 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/19. |
4071957.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4071957.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071957.cif |
| 44146 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4071957, 4071958, 4071959 via cif-deposit CGI script. |
4071957.cif |
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