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Information card for entry 4114202
Preview
| Coordinates | 4114202.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C114.5 H142 B2 Cl9 N12 O4 Zn2 |
|---|---|
| Calculated formula | C114 H140 B2 Cl8 N12 O4 Zn2 |
| SMILES | [Zn]123(Oc4cc(cc(c4O1)C(C)(C)C)C(=C\1C4CCCCC1CCCC4)\c1cc4O[Zn]56(Oc4c(c1)C(C)(C)C)[n]1c(cc(C)n1[BH](n1c(C)cc(c4ccc(cc4)C(C)C)[n]51)n1c(C)cc(c4ccc(cc4)C(C)C)[n]61)c1ccc(cc1)C(C)C)[n]1c(cc(C)n1[BH](n1c(C)cc(c4ccc(cc4)C(C)C)[n]21)n1c(C)cc(c2ccc(cc2)C(C)C)[n]31)c1ccc(cc1)C(C)C.ClCCl.ClCCl.ClCCl.ClCCl |
| 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 | 15.8309 ± 0.0015 Å |
| b | 18.2583 ± 0.0018 Å |
| c | 24.387 ± 0.002 Å |
| α | 100.534 ± 0.003° |
| β | 96.673 ± 0.003° |
| γ | 113.552 ± 0.003° |
| Cell volume | 6211.2 ± 1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.1136 |
| Residual factor for significantly intense reflections | 0.0821 |
| Weighted residual factors for significantly intense reflections | 0.2337 |
| Weighted residual factors for all reflections included in the refinement | 0.2446 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.599 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4114202.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114202.cif |
| 67486 | 2012-09-26 | cif/ Adding structures of 4114202 via cif-deposit CGI script. |
4114202.cif |
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