Information card for entry 1543694

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: 11.1908 ± 0.0002 Å
• b: 13.1253 ± 0.0002 Å
• c: 23.8212 ± 0.0004 Å
• α: 84.9081 ± 0.0014°
• β: 80.7814 ± 0.0017°
• γ: 80.7381 ± 0.0016°
• Cell volume: 3401.57 ± 0.1 ų
• Cell temperature: 175.01 ± 0.1 K
• Ambient diffraction temperature: 175.01 ± 0.1 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: 0.0705
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.305
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No