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Information card for entry 4114201
Preview
| Coordinates | 4114201.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C111 H133 B2 Cl4 N12 O4 Zn2 |
|---|---|
| Calculated formula | C111 H133 B2 Cl4 N12 O4 Zn2 |
| Title of publication | Trends in Exchange Coupling for Trimethylenemethane-Type Bis(semiquinone) Biradicals and Correlation of Magnetic Exchange with Mixed Valency for Cross-Conjugated Systems |
| Authors of publication | David A. Shultz; Rosario M. Fico; Scot H. Bodnar; R. Krishna Kumar; Kira E. Vostrikova; Jeff W. Kampf; Paul D. Boyle |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 11761 - 11771 |
| a | 13.3366 ± 0.0013 Å |
| b | 18.8734 ± 0.0018 Å |
| c | 27.555 ± 0.003 Å |
| α | 106.665 ± 0.002° |
| β | 96.63 ± 0.002° |
| γ | 104.208 ± 0.002° |
| Cell volume | 6310.9 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 158 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.117 |
| Residual factor for significantly intense reflections | 0.0941 |
| Weighted residual factors for significantly intense reflections | 0.2774 |
| Weighted residual factors for all reflections included in the refinement | 0.285 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.159 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4114201.cif |
| 178913 | 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 4/11/42. |
4114201.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114201.cif |
| 67485 | 2012-09-26 | cif/ Adding structures of 4114201 via cif-deposit CGI script. |
4114201.cif |
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Users of the data should acknowledge the original authors of the
structural data.