Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4102748
Preview
| Coordinates | 4102748.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C37 H54 Hf2 N2 O |
|---|---|
| Calculated formula | C37 H54 Hf2 N2 O |
| SMILES | [Hf]12345678(N=C=O)(N[HfH]9%10%11%12%13%14%15%16([cH]%17[c]9([c]%10([c]%11([c]%12%17C)C)C)C)[cH]9[c]%16([c]%15([c]%14([c]%139C)C)C)C)([cH]9[c]4([c]3([c]2([c]19C)C)C)C)[cH]1[c]5([c]6([c]7([c]81C)C)C)C |
| Title of publication | Carbon Monoxide-Induced Dinitrogen Cleavage with Group 4 Metallocenes: Reaction Scope and Coupling to N-H Bond Formation and CO Deoxygenation |
| Authors of publication | Donald J. Knobloch; Emil Lobkovsky; Paul J. Chirik |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 10553 - 10564 |
| a | 9.2673 ± 0.0007 Å |
| b | 41.759 ± 0.003 Å |
| c | 9.3478 ± 0.0007 Å |
| α | 90° |
| β | 110.989 ± 0.004° |
| γ | 90° |
| Cell volume | 3377.5 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0358 |
| Residual factor for significantly intense reflections | 0.031 |
| Weighted residual factors for significantly intense reflections | 0.088 |
| Weighted residual factors for all reflections included in the refinement | 0.0908 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178773 (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 4/10/27. |
4102748.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4102748.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4102748.cif |
| 25665 | 2011-09-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4102748 via cif-deposit CGI script. |
4102748.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.