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Information card for entry 4105906
Preview
| Coordinates | 4105906.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C33 H42 N2 Si2 Zr |
|---|---|
| Calculated formula | C33 H42 N2 Si2 Zr |
| SMILES | [cH]12[cH]3[cH]4[cH]5[cH]1[Zr]16789%102345([cH]2[cH]8[cH]7[cH]6[cH]12)C(=C9C(N(c1ccc(cc1)C)[Si](C)(C)C)=[N]%10c1ccc(cc1)C)[Si](C)(C)C |
| Title of publication | Reactions of Group 4 Metallocene Alkyne Complexes with Carbodiimides: Experimental and Theoretical Studies of the Structure and Bonding of Five-Membered Hetero-Metallacycloallenes |
| Authors of publication | Katharina Kaleta; Martin Ruhmann; Oliver Theilmann; Torsten Beweries; Subhendu Roy; Perdita Arndt; Alexander Villinger; Eluvathingal D. Jemmis; Axel Schulz; Uwe Rosenthal |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 5463 - 5473 |
| a | 16.8952 ± 0.0006 Å |
| b | 31.7271 ± 0.0009 Å |
| c | 11.7933 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6321.6 ± 0.3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0484 |
| Residual factor for significantly intense reflections | 0.0255 |
| Weighted residual factors for significantly intense reflections | 0.0506 |
| Weighted residual factors for all reflections included in the refinement | 0.0535 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.825 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178805 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/59. |
4105906.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4105906.cif |
| 52681 | 2012-04-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4105906 via cif-deposit CGI script. |
4105906.cif |
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Users of the data should acknowledge the original authors of the
structural data.