Information card for entry 7713840

Structure parameters

• Formula: C21 H21 Cl2 N7 Ni O3
• Calculated formula: C21 H21 Cl2 N7 Ni O3
• SMILES: [Ni]12345[O]=C(N)c6[n]3c(CN(Cc3[n]4c(ccc3)C(=[O]1)N)Cc1[n]5c(ccc1)C(=[O]2)N)ccc6.[Cl-].[Cl-]
• 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: 7.6273 ± 0.0016 Å
• b: 11.28 ± 0.003 Å
• c: 15.336 ± 0.003 Å
• α: 93.38 ± 0.007°
• β: 90.025 ± 0.007°
• γ: 91.548 ± 0.007°
• Cell volume: 1316.7 ± 0.5 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: 0.057
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No