Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7032574
Preview
| Coordinates | 7032574.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H22 Zr |
|---|---|
| Calculated formula | C20 H22 Zr |
| SMILES | [cH]12[cH]3[cH]4[cH]5[cH]6[cH]7[cH]1[Zr]189%10234567[c]2([cH]1[cH]8[c]19[c]%102cccc1)C(C)(C)C |
| Title of publication | How big is a Cp? Novel cycloheptatrienyl zirconium complexes with tri-, tetra- and pentasubstituted cyclopentadienyl ligands. |
| Authors of publication | Bauer, Heiko; Glöckner, Andreas; Tagne Kuate, Alain C.; Schäfer, Sebastian; Sun, Yu; Freytag, Matthias; Tamm, Matthias; Walter, Marc D.; Sitzmann, Helmut |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2014 |
| Journal volume | 43 |
| Journal issue | 42 |
| Pages of publication | 15818 - 15828 |
| a | 12.2202 ± 0.0002 Å |
| b | 11.4037 ± 0.0002 Å |
| c | 11.7719 ± 0.0002 Å |
| α | 90° |
| β | 100.431 ± 0.002° |
| γ | 90° |
| Cell volume | 1613.37 ± 0.05 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.022 |
| Residual factor for significantly intense reflections | 0.0208 |
| Weighted residual factors for significantly intense reflections | 0.0535 |
| Weighted residual factors for all reflections included in the refinement | 0.054 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.136 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180031 (current) | 2016-03-25 | cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/25. |
7032574.cif |
| 126504 | 2014-11-06 | cif/ Updating files of 7032574, 7032575, 7032576, 7032577, 7032578 Original log message: Adding full bibliography for 7032574--7032578.cif. |
7032574.cif |
| 123838 | 2014-09-16 | cif/ Adding structures of 7032574, 7032575, 7032576, 7032577, 7032578 via cif-deposit CGI script. |
7032574.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.