Information card for entry 7713839

Structure parameters

• Formula: C21 H21 Cl2 Co N7 O3
• Calculated formula: C21 H21 Cl2 Co N7 O3
• SMILES: [Co]123456[O]=C(N)c7[n]2c(ccc7)C[N]3(Cc2[n]4c(C(=[O]5)N)ccc2)Cc2[n]6c(ccc2)C(=[O]1)N.[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: 7.552 ± 0.002 Å
• b: 11.352 ± 0.003 Å
• c: 15.381 ± 0.005 Å
• α: 87.166 ± 0.01°
• β: 89.957 ± 0.009°
• γ: 88.984 ± 0.009°
• Cell volume: 1316.8 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.2607
• Residual factor for significantly intense reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.1791
• Weighted residual factors for all reflections included in the refinement: 0.2658
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No