Information card for entry 7242156

Structure parameters

• Formula: C26 H40 N10 Ni2 O5
• Calculated formula: C26 H40 N10 Ni2 O5
• SMILES: [Ni]1234([N]([Ni]56(N=N#N)([O]1c1c(cccc1[O]2CC)C=[N]5CC[NH]6CC)[OH2])=N#N)Oc1c(cccc1OCC)C=[N]3CC[NH]4CC
• Title of publication: Phenoxido mediated antiferromagnetic and azide mediated ferromagnetic coupling in two dinuclear ferromagnetic nickel(ii) complexes with isomeric Schiff bases: a theoretical insight on the pathway of magnetic interaction
• Authors of publication: Khan, Samim; Dutta, Tamal; Cortijo, Miguel; González-Prieto, Rodrigo; Drew, Michael G. B.; Gomila, Rosa M.; Frontera, Antonio; Chattopadhyay, Shouvik
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 9
• Pages of publication: 1942 - 1952
• a: 11.5492 ± 0.0004 Å
• b: 12.424 ± 0.0003 Å
• c: 21.6851 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3111.54 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0275
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No