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Information card for entry 4509841
Preview
| Coordinates | 4509841.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 14 in manuscript |
|---|---|
| Formula | C6 H13 N O2 |
| Calculated formula | C6 H13 N O2 |
| SMILES | C(=O)([O-])C([NH2+]CC)(C)C |
| Title of publication | Alcohol Amination with Aminoacidato Cp*Ir(III)-Complexes as Catalysts: Dissociation of the Chelating Ligand during Initiation |
| Authors of publication | Wöckel, Simone; Plessow, Philipp; Schelwies, Mathias; Brinks, Marion K.; Rominger, Frank; Hofmann, Peter; Limbach, Michael |
| Journal of publication | ACS Catalysis |
| Year of publication | 2014 |
| Journal volume | 4 |
| Journal issue | 1 |
| Pages of publication | 152 |
| a | 8.3622 ± 0.0013 Å |
| b | 9.0389 ± 0.0014 Å |
| c | 9.9889 ± 0.0016 Å |
| α | 90° |
| β | 105.24 ± 0.004° |
| γ | 90° |
| Cell volume | 728.5 ± 0.2 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0636 |
| Residual factor for significantly intense reflections | 0.0477 |
| Weighted residual factors for significantly intense reflections | 0.1039 |
| Weighted residual factors for all reflections included in the refinement | 0.1138 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4509841.cif |
| 179634 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/98. |
4509841.cif |
| 104067 | 2014-03-10 | cif/ Adding structures of 4509835, 4509836, 4509837, 4509838, 4509839, 4509840, 4509841 via cif-deposit CGI script. |
4509841.cif |
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Users of the data should acknowledge the original authors of the
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