Information card for entry 7033509

Structure parameters

• Formula: C34 H40 Co3 N16 O8
• Calculated formula: C34 H40 Co3 N16 O8
• SMILES: O.C1=[N]2CCC[N]3=Cc4ccccc4[O]4[Co]5([N](=N#N)[Co]678(N=N#N)[N](=Cc9c(cccc9)O7)CCC[N]6=Cc6ccccc6[O]58)([N](=N#N)[Co]234(N=N#N)Oc2ccccc12)([OH2])[OH2].O
• 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: 9.27 ± 0.005 Å
• b: 9.533 ± 0.005 Å
• c: 12.66 ± 0.005 Å
• α: 106.395 ± 0.005°
• β: 101.926 ± 0.005°
• γ: 99.741 ± 0.005°
• Cell volume: 1018.8 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0387
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No