Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4105905
Preview
| Coordinates | 4105905.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H50 N2 Si2 Zr |
|---|---|
| Calculated formula | C31 H50 N2 Si2 Zr |
| SMILES | [Zr]123456789%10([N](=C(N([Si](C)(C)C)C%11CCCCC%11)C2=C1[Si](C)(C)C)C1CCCCC1)([cH]1[cH]4[cH]5[cH]6[cH]71)[cH]1[cH]8[cH]3[cH]%10[cH]91 |
| 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 | 10.4688 ± 0.0003 Å |
| b | 12.266 ± 0.0004 Å |
| c | 13.3377 ± 0.0004 Å |
| α | 78.808 ± 0.001° |
| β | 85.741 ± 0.001° |
| γ | 69.627 ± 0.001° |
| Cell volume | 1574.99 ± 0.08 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0344 |
| Residual factor for significantly intense reflections | 0.0278 |
| Weighted residual factors for significantly intense reflections | 0.0705 |
| Weighted residual factors for all reflections included in the refinement | 0.0731 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| 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. |
4105905.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4105905.cif |
| 52680 | 2012-04-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4105905 via cif-deposit CGI script. |
4105905.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.