Information card for entry 7713837

Structure parameters

• Formula: C21 H25 Cl2 Co N5 O4
• Calculated formula: C21 H25 Cl2 Co N5 O4
• SMILES: [Co]123456[OH]Cc7[n]3c(ccc7)C[N]4(Cc3[n]5c(C[OH]1)ccc3)Cc1[n]6c(ccc1)C(=[O]2)N.[Cl-].[Cl-].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: 7.7622 ± 0.0015 Å
• b: 18.351 ± 0.004 Å
• c: 18.175 ± 0.003 Å
• α: 90°
• β: 100.469 ± 0.006°
• γ: 90°
• Cell volume: 2545.8 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1917
• Residual factor for significantly intense reflections: 0.0867
• Weighted residual factors for significantly intense reflections: 0.245
• Weighted residual factors for all reflections included in the refinement: 0.325
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No