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Information card for entry 1543697
Preview
Coordinates | 1543697.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C60 H106 Co3 N2 O12 |
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Calculated formula | C60 H103.5 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 | 14.6567 ± 0.0016 Å |
b | 17.3207 ± 0.0017 Å |
c | 23.808 ± 0.002 Å |
α | 99.402 ± 0.006° |
β | 105.188 ± 0.007° |
γ | 96.155 ± 0.006° |
Cell volume | 5682.7 ± 1 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296.15 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 | 0.1038 |
Residual factor for significantly intense reflections | 0.0663 |
Weighted residual factors for significantly intense reflections | 0.1559 |
Weighted residual factors for all reflections included in the refinement | 0.1778 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
Diffraction radiation wavelength | 0.56086 Å |
Diffraction radiation type | AgKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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