Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240535
Preview
| Coordinates | 2240535.cif |
|---|---|
| Structure factors | 2240535.hkl |
| Original IUCr paper | HTML |
| Chemical name | (1,3-Di-<i>tert</i>-butyl-η^5^-cyclopentadienyl)trimethylhafnium(IV) |
|---|---|
| Formula | C16 H30 Hf |
| Calculated formula | C16 H30 Hf |
| SMILES | C[Hf]1234(C)(C)[c]5([cH]1[c]2([cH]3[cH]45)C(C)(C)C)C(C)(C)C |
| Title of publication | Crystal structure of (1,3-di-<i>tert</i>-butyl-η^5^-cyclopentadienyl)trimethylhafnium(IV) |
| Authors of publication | Pérez-Redondo, Adrián; Varela-Izquierdo, Víctor; Yélamos, Carlos |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | m100 - m101 |
| a | 13.238 ± 0.003 Å |
| b | 9.613 ± 0.002 Å |
| c | 14.486 ± 0.003 Å |
| α | 90° |
| β | 109.63 ± 0.02° |
| γ | 90° |
| Cell volume | 1736.3 ± 0.7 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0474 |
| Residual factor for significantly intense reflections | 0.0317 |
| Weighted residual factors for all reflections included in the refinement | 0.073 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.121 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181905 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/05 |
2240535.cif 2240535.hkl |
| 181325 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/05. |
2240535.cif 2240535.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240535.cif 2240535.hkl |
| 134589 | 2015-04-02 | cif/ hkl/ Adding structures of 2240535 via cif-deposit CGI script. |
2240535.cif 2240535.hkl |
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.