Information card for entry 1543687

Structure parameters

• 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: 11.1253 ± 0.0001 Å
• b: 13.03 ± 0.0002 Å
• c: 23.6966 ± 0.0002 Å
• α: 84.996 ± 0.001°
• β: 80.775 ± 0.001°
• γ: 80.651 ± 0.001°
• Cell volume: 3339.05 ± 0.07 ų
• Cell temperature: 40 K
• Ambient diffraction temperature: 40.15 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: 0.0689
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.4997 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No