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Information card for entry 4113117
Preview
| Coordinates | 4113117.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C70 H74 B2 N4 O2 |
|---|---|
| Calculated formula | C70 H74 B2 N4 O2 |
| Title of publication | Light-Mediated C-C σ-Bond Driven Crystallization of a Phenalenyl Radical Dimer |
| Authors of publication | Puhong Liao; Mikhail E. Itkis; Richard T. Oakley; Fook S. Tham; Robert C. Haddon |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2004 |
| Journal volume | 126 |
| Pages of publication | 14297 - 14302 |
| a | 14.457 ± 0.003 Å |
| b | 14.65 ± 0.003 Å |
| c | 16.026 ± 0.003 Å |
| α | 73.246 ± 0.004° |
| β | 67.638 ± 0.004° |
| γ | 69.852 ± 0.004° |
| Cell volume | 2898.2 ± 1 Å3 |
| Cell temperature | 218 ± 2 K |
| Ambient diffraction temperature | 218 ± 2 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 | 0.084 |
| Residual factor for significantly intense reflections | 0.0531 |
| Weighted residual factors for significantly intense reflections | 0.1369 |
| Weighted residual factors for all reflections included in the refinement | 0.1631 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4113117.cif |
| 178902 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/31. |
4113117.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113117.cif |
| 65538 | 2012-09-05 | cif/ Adding structures of 4113117 via cif-deposit CGI script. |
4113117.cif |
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Users of the data should acknowledge the original authors of the
structural data.