Information card for entry 7713838

Structure parameters

• Formula: C21 H27 Cl2 N5 Ni O5
• Calculated formula: C21 H27 Cl2 N5 Ni O5
• SMILES: [Ni]1234(Cl)[O]=C(N)c5[n]2c(C[N]3(Cc2[n]4c(ccc2)CO)Cc2[n]1c(ccc2)CO)ccc5.[Cl-].O.O
• Title of publication: Comparative ParaCEST effect of amide and hydroxy group in divalent Cobalt and Nickel complexes of tripyridine-based ligands
• Authors of publication: Panda, Suvam Kumar; Torres, Julia; Kremer, Carlos; Singh, Akhilesh Kumar
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 8.797 ± 0.005 Å
• b: 11.225 ± 0.006 Å
• c: 12.699 ± 0.007 Å
• α: 81.911 ± 0.014°
• β: 78.699 ± 0.014°
• γ: 89.854 ± 0.014°
• Cell volume: 1217 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1744
• Residual factor for significantly intense reflections: 0.0921
• Weighted residual factors for significantly intense reflections: 0.2458
• Weighted residual factors for all reflections included in the refinement: 0.314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No