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Information card for entry 1543688
Preview
| Coordinates | 1543688.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C60 H106 Co3 N2 O12 |
|---|---|
| Calculated formula | C60 H106 Co3 N2 O12 |
| SMILES | [Co]123(Oc4c([O]1[Co]15([O]=C(O2)C(C)(C)C)(OC(=[O]3)C(C)(C)C)[O]2[Co](Oc3c2cc(cc3C(C)(C)C)C(C)(C)C)([O]=C(O1)C(C)(C)C)(OC(=[O]5)C(C)(C)C)[N](CC)(CC)CC)cc(cc4C(C)(C)C)C(C)(C)C)[N](CC)(CC)CC |
| Title of publication | Magnetism and variable temperature and pressure crystal structures of a linear oligonuclear cobalt bis-semiquinonate. |
| Authors of publication | Overgaard, Jacob; Møller, Louise H; Borup, Mette A.; Tricoire, Maxime; Walsh, James P. S.; Diehl, Marcel; Rentschler, Eva |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2016 |
| Journal volume | 45 |
| Journal issue | 32 |
| Pages of publication | 12924 - 12932 |
| a | 11.141 ± 0.0005 Å |
| b | 13.0395 ± 0.0005 Å |
| c | 23.719 ± 0.001 Å |
| α | 84.992 ± 0.006° |
| β | 80.834 ± 0.006° |
| γ | 80.683 ± 0.006° |
| Cell volume | 3350.2 ± 0.3 Å3 |
| Cell temperature | 60 K |
| Ambient diffraction temperature | 60.15 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 | 0.0694 |
| Residual factor for significantly intense reflections | 0.0477 |
| Weighted residual factors for significantly intense reflections | 0.1094 |
| Weighted residual factors for all reflections included in the refinement | 0.1201 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation wavelength | 0.4997 Å |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 186442 (current) | 2016-09-10 | cif/ Updating files of 1543686, 1543687, 1543688, 1543689, 1543690, 1543691, 1543692, 1543693, 1543694, 1543695, 1543696, 1543697, 1543698, 1543699, 1543700, 1543701, 1543702 Original log message: Adding full bibliography for 1543686--1543702.cif. |
1543688.cif |
| 184548 | 2016-07-20 | cif/ Adding structures of 1543686, 1543687, 1543688, 1543689, 1543690, 1543691, 1543692, 1543693, 1543694, 1543695, 1543696, 1543697, 1543698, 1543699, 1543700, 1543701, 1543702 via cif-deposit CGI script. |
1543688.cif |
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Users of the data should acknowledge the original authors of the
structural data.