Information card for entry 7022289

Structure parameters

• Formula: C26 H40 Co N6 O8
• Calculated formula: C26 H32 Co N6 O8
• SMILES: C1C[N]23CC[N]4([Co]563([N]1(C)CC[N]5(CC4)Cc1c(ccc(N(=O)=O)c1)O6)Oc1c(C2)cc(N(=O)=O)cc1)C.OC.OC
• Title of publication: Preorganizing binding side-arms on a cyclen scaffold: the choice of a suitable metal ion.
• Authors of publication: Borgogelli, Elisa; Formica, Mauro; Fusi, Vieri; Giorgi, Luca; Macedi, Eleonora; Micheloni, Mauro; Paoli, Paola; Rossi, Patrizia
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 8
• Pages of publication: 2902 - 2912
• a: 17.662 ± 0.005 Å
• b: 8.804 ± 0.005 Å
• c: 18.188 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2828 ± 2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1218
• Residual factor for significantly intense reflections: 0.0732
• Weighted residual factors for significantly intense reflections: 0.1744
• Weighted residual factors for all reflections included in the refinement: 0.1973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No