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Information card for entry 4102747
Preview
| Coordinates | 4102747.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C37 H52 Hf2 N2 O |
|---|---|
| Calculated formula | C37 H52 Hf2 N2 O |
| SMILES | [Hf]123456789(N[Hf]%10%11%12%13%14%15%16%17(C[c]%182[c]3([c]4([c]5([cH]1%18)C)C)C)([cH]1[c]%10([c]%11([c]%12([c]%131C)C)C)C)[cH]1[c]%14([c]%15([c]%16([c]%171C)C)C)C)(N=C=O)[cH]1[c]9([c]8([c]7([c]61C)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 | 32.636 ± 0.0013 Å |
| b | 9.5086 ± 0.0004 Å |
| c | 21.5096 ± 0.001 Å |
| α | 90° |
| β | 97.426 ± 0.002° |
| γ | 90° |
| Cell volume | 6618.9 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.053 |
| Residual factor for significantly intense reflections | 0.0331 |
| Weighted residual factors for significantly intense reflections | 0.0643 |
| Weighted residual factors for all reflections included in the refinement | 0.0719 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| 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. |
4102747.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4102747.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4102747.cif |
| 25664 | 2011-09-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4102747 via cif-deposit CGI script. |
4102747.cif |
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Users of the data should acknowledge the original authors of the
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