Information card for entry 7022291

Structure parameters

• Formula: C44 H76 Cl4 Cu4 N8 O36
• Calculated formula: C44 H60 Cl4 Cu4 N8 O36
• SMILES: C1C[N]23CC[N]4([Cu]562[N]1(CC[N]5(CC4)CC1OC=CC2C=1O[Cu]1([O]=2)([O]2C4=C(OC=CC4=[O]1)C[N]14CC[N]5(CC[N]7(CC[N](CC1)(C)[Cu]2457)CC1=C2O[Cu]4([O]=C2C=CO1)([O]6C1C(=[O]4)C=COC=1C3)[OH2])C)[OH2])C)C.[O-]Cl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-].O.O.O.[O-]Cl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-].O.O.O
• 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: 9.374 ± 0.002 Å
• b: 11.78 ± 0.002 Å
• c: 15.774 ± 0.002 Å
• α: 88.91 ± 0.01°
• β: 90.17 ± 0.02°
• γ: 69.82 ± 0.02°
• Cell volume: 1634.5 ± 0.5 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 0.801
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No