Information card for entry 7033508

Structure parameters

• Formula: C36 H40 Co3 N16 O6
• Calculated formula: C36 H40 Co3 N16 O6
• SMILES: [Co]12([O]3[Co]45(Oc6ccccc6C=[N]4CCC[N]5=Cc4ccccc34)([N]1=N#N)N=N#N)([O]1[Co]34(Oc5ccccc5C=[N]3CCC[N]4=Cc3ccccc13)(N=N#N)[N]2=N#N)([OH]C)[OH]C
• Title of publication: Unprecedented structural variations in trinuclear mixed valence Co(ii/iii) complexes: theoretical studies, pnicogen bonding interactions and catecholase-like activities.
• Authors of publication: Hazari, Alokesh; Kanta Das, Lakshmi; Kadam, Ramakant M.; Bauzá, Antonio; Frontera, Antonio; Ghosh, Ashutosh
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 8
• Pages of publication: 3862 - 3876
• a: 10.29 ± 0.004 Å
• b: 18.442 ± 0.007 Å
• c: 22.634 ± 0.009 Å
• α: 71.323 ± 0.005°
• β: 89.96 ± 0.005°
• γ: 83.263 ± 0.005°
• Cell volume: 4038 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1542
• Residual factor for significantly intense reflections: 0.1254
• Weighted residual factors for significantly intense reflections: 0.331
• Weighted residual factors for all reflections included in the refinement: 0.3456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No