Information card for entry 7710798

Structure parameters

• Formula: C18 H25 Cl2 Cu N5 O13
• Calculated formula: C18 H25 Cl2 Cu N5 O13
• SMILES: [Cu]1234([n]5oc(cc5N[C@@H]([O]1C)c1[n]2c(ccc1)[C@H]([O]3C)Nc1[n]4oc(C)c1)C)[OH]C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].[Cu]1234([n]5oc(cc5N[C@H]([O]1C)c1[n]2c(ccc1)[C@@H]([O]3C)Nc1[n]4oc(C)c1)C)[OH]C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Understanding the effect of structural changes on slow magnetic relaxation in mononuclear octahedral copper(ii) complexes
• Authors of publication: Marcinkowski, Dawid; Adamski, Ariel; Kubicki, Maciej; Consiglio, Giuseppe; Patroniak, Violetta; Ślusarski, Tomasz; Açıkgöz, Muhammed; Szeliga, Daria; Vadra, Nahir; Karbowiak, Mirosław; Stefaniuk, Ireneusz; Rudowicz, Czesław; Gorczyński, Adam; Korabik, Maria
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 9.6287 ± 0.0004 Å
• b: 11.9833 ± 0.0005 Å
• c: 12.0249 ± 0.0005 Å
• α: 79.263 ± 0.003°
• β: 68.067 ± 0.004°
• γ: 83.306 ± 0.004°
• Cell volume: 1262.84 ± 0.1 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0354
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No