Information card for entry 7049989

Structure parameters

• Formula: C34 H54 Cl4 N14 Ni2 O6.5
• Calculated formula: C34 H54 Cl4 N14 Ni2 O6.5
• Title of publication: Seven coordinate Co(ii) and six coordinate Ni(ii) complexes of an aromatic macrocyclic triamide ligand as paraCEST agents for MRI.
• Authors of publication: Pradhan, Rabindra N.; Chakraborty, Subhayan; Bharti, Pratibha; Kumar, Janesh; Ghosh, Arindam; Singh, Akhilesh K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 24
• Pages of publication: 8899 - 8910
• a: 11.155 ± 0.0009 Å
• b: 14.467 ± 0.0011 Å
• c: 16.4988 ± 0.0012 Å
• α: 65.327 ± 0.003°
• β: 71.425 ± 0.003°
• γ: 78.726 ± 0.003°
• Cell volume: 2287.4 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0638
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1702
• Weighted residual factors for all reflections included in the refinement: 0.1815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No