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Information card for entry 4109115
Preview
| Coordinates | 4109115.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C50 H48 B3 Cl2 Co2 F12 N12 O4 |
|---|---|
| Calculated formula | C50 H48 B3 Cl2 Co2 F12 N12 O4 |
| SMILES | [B](F)(F)(F)[F-].c1[n]2[Co]345([n]6c(C[N]4(Cc2ccc1)Cc1[n]3cccc1)cccc6)Oc1c(Cl)c2O[Co]346([n]7ccccc7C[N]6(Cc6cccc[n]36)Cc3[n]4cccc3)Oc2c(c1O5)Cl.[B](F)(F)(F)[F-].N#CC.N#CC.[B](F)(F)(F)[F-].N#CC.N#CC |
| Title of publication | Synthesis, Structure, and Magnetic Properties of Valence Ambiguous Dinuclear Antiferromagnetically Coupled Cobalt and Ferromagnetically Coupled Iron Complexes Containing the Chloranilate(2-) and the Significantly Stronger Coupling Chloranilate(.3-) Radical Trianion |
| Authors of publication | Kil Sik Min; Antonio G. DiPasquale; James A. Golen; Arnold L. Rheingold; Joel S. Miller |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 2360 - 2368 |
| a | 24.3216 ± 0.0006 Å |
| b | 15.5835 ± 0.0004 Å |
| c | 16.6696 ± 0.0003 Å |
| α | 90° |
| β | 116.988 ± 0.0012° |
| γ | 90° |
| Cell volume | 5630 ± 0.2 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 8 |
| 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 | 0.0693 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.0946 |
| Weighted residual factors for all reflections included in the refinement | 0.106 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178837 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/91. |
4109115.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109115.cif |
| 57869 | 2012-05-23 | cif/ Adding structures of 4109115 via cif-deposit CGI script. |
4109115.cif |
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Users of the data should acknowledge the original authors of the
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