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Information card for entry 4121333
Preview
| Coordinates | 4121333.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C56 H82 Cl10 N2 O2 |
|---|---|
| Calculated formula | C56 H82 Cl10 N2 O2 |
| Title of publication | Bottleable (Amino)(Carboxy) Radicals Derived from Cyclic (Alkyl)(Amino) Carbenes |
| Authors of publication | Janell K. Mahoney; David Martin; Curtis E. Moore; Arnold L. Rheingold; Guy Bertrand |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 18766 - 18769 |
| a | 10.3069 ± 0.0008 Å |
| b | 13.2296 ± 0.0011 Å |
| c | 13.2731 ± 0.001 Å |
| α | 108.688 ± 0.002° |
| β | 103.093 ± 0.002° |
| γ | 106.689 ± 0.002° |
| Cell volume | 1537.7 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0838 |
| Residual factor for significantly intense reflections | 0.0487 |
| Weighted residual factors for significantly intense reflections | 0.1063 |
| Weighted residual factors for all reflections included in the refinement | 0.1207 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Diffraction radiation X-ray symbol | K-L~3~ |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4121333.cif |
| 179015 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/13. |
4121333.cif |
| 107537 | 2014-03-20 | cif/ Adding structures of 4121333 via cif-deposit CGI script. |
4121333.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.