Information card for entry 7041058

Structure parameters

• Chemical name: Compound 1
• Formula: C32 H32 Cu3 N9 O17 Tb
• Calculated formula: C32 H32 Cu3 N9 O17 Tb
• SMILES: [Tb]1234567([O]8[Cu]9%10[N]%11=Cc%12c8c8[O]1[Cu]1%13([N](=Cc8cc%12)CC[N]1=Cc1c([O]2%13)c2[O]3[Cu]38[N](=Cc2cc1)CC[N]3=Cc1c([O]48)c([O]59)c(cc1)C=[N]%10CC%11)[OH]C)(ON(=[O]6)=O)ON(=[O]7)=O.N(=O)(=O)[O-].CO
• Title of publication: Macrocyclic {3d-4f} SMMs as building blocks for 1D-polymers: selective bridging of 4f ions by use of an O-donor ligand.
• Authors of publication: Dhers, Sébastien; Feltham, Humphrey L. C.; Rouzières, Mathieu; Clérac, Rodolphe; Brooker, Sally
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 45
• Pages of publication: 18089 - 18093
• a: 10.3774 ± 0.0012 Å
• b: 10.9073 ± 0.0013 Å
• c: 17.1427 ± 0.0019 Å
• α: 91.742 ± 0.005°
• β: 93.68 ± 0.005°
• γ: 106.816 ± 0.005°
• Cell volume: 1851.1 ± 0.4 ų
• Cell temperature: 92 ± 2 K
• Ambient diffraction temperature: 92 ± 2 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: 0.0601
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No