Information card for entry 7022290

Structure parameters

• Formula: C22 H34 Cl Co N4 Na O12
• Calculated formula: C22 H34 Cl Co N4 Na O12
• SMILES: [Na]123([OH2])[O]4[Co]5678[O]1C1=C(OC=CC1=[O]2)C[N]15CC[N]6(CC[N]7(CC[N]8(CC1)C)CC1=C4C(=[O]3)C=CO1)C.O.Cl(=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: 8.828 ± 0.002 Å
• b: 9.128 ± 0.003 Å
• c: 16.881 ± 0.004 Å
• α: 91.84 ± 0.02°
• β: 94.77 ± 0.02°
• γ: 95.47 ± 0.02°
• Cell volume: 1348.3 ± 0.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0948
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 0.782
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No