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Information card for entry 4114200
Preview
| Coordinates | 4114200.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C108 H128 B2 Cl4 N12 O4 Zn2 |
|---|---|
| Calculated formula | C108 H128 B2 Cl4 N12 O4 Zn2 |
| SMILES | [BH]12n3[n](c(cc3C)c3ccc(cc3)C(C)C)[Zn]3([n]4n1c(C)cc4c1ccc(cc1)C(C)C)([n]1n2c(C)cc1c1ccc(cc1)C(C)C)Oc1cc(cc(c1O3)C(C)(C)C)C(=C1C2CCC1CC2)c1cc2c(c(c1)C(C)(C)C)O[Zn]13([n]4n([BH](n5[n]1c(cc5C)c1ccc(cc1)C(C)C)n1[n]3c(cc1C)c1ccc(cc1)C(C)C)c(C)cc4c1ccc(cc1)C(C)C)O2.C(Cl)Cl.C(Cl)Cl |
| 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 | 32.376 ± 0.002 Å |
| b | 18.979 ± 0.0012 Å |
| c | 18.4471 ± 0.0012 Å |
| α | 90° |
| β | 116.337 ± 0.003° |
| γ | 90° |
| Cell volume | 10158.5 ± 1.1 Å3 |
| Cell temperature | 118 ± 2 K |
| Ambient diffraction temperature | 118 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.1366 |
| Residual factor for significantly intense reflections | 0.0903 |
| Weighted residual factors for significantly intense reflections | 0.2638 |
| Weighted residual factors for all reflections included in the refinement | 0.3128 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| 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. |
4114200.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. |
4114200.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114200.cif |
| 67484 | 2012-09-26 | cif/ Adding structures of 4114200 via cif-deposit CGI script. |
4114200.cif |
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