Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8101984
Preview
| Coordinates | 8101984.cif |
|---|
| Chemical name | (hydrido)(η^3^-butenyl)bis(η^5^-pentamethyl-cyclopentadienyl)zirconium |
|---|---|
| Formula | C24 H38 Zr |
| Calculated formula | C24 H38 Zr |
| SMILES | [ZrH]123456789%10([c]%11([c]4([c]3([c]2([c]1%11C)C)C)C)C)([c]1([c]5([c]6([c]7([c]81C)C)C)C)C)C[CH]9=[CH]%10C |
| Title of publication | Crystal structure of (hydrido)(η^3^-butenyl)-bis(η^5 ^-pentamethylcyclopentadienyl)zirconium, Zr(C~4~H~7~)[C~5~(CH~3~)~5~] ~2~(H) |
| Authors of publication | Ernst, R. D.; Harvey, B. G.; Arif, A. M. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2006 |
| Journal volume | 221 |
| Journal issue | 3 |
| Pages of publication | 291 - 292 |
| a | 8.6524 ± 0.0003 Å |
| b | 9.3669 ± 0.0002 Å |
| c | 14.2269 ± 0.0005 Å |
| α | 81.9771 ± 0.0018° |
| β | 88.1165 ± 0.0016° |
| γ | 72.5567 ± 0.0018° |
| Cell volume | 1089.2 ± 0.06 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0453 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.0738 |
| Weighted residual factors for all reflections included in the refinement | 0.079 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 296806 (current) | 2024-12-09 | Corrected misspelt variants of the '_diffrn_measured_fraction_theta_full' and '_diffrn_measured_fraction_theta_max' data names in multiple entries. |
8101984.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8101984.cif |
| 107950 | 2014-03-25 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101984.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101984.cif |
| 12723 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101984 via cif-deposit CGI script. |
8101984.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.