Information card for entry 7034540

Structure parameters

• Formula: C46 H90 N6 Ni O6
• Calculated formula: C46 H90 N6 Ni O6
• SMILES: C1(=O)C(=O)N(CC)[Ni]23N(C(=O)C(=O)N3CC)c3c(N12)cccc3.C(CCC)[N+](CCCC)(CCCC)CCCC.O.C(CCC)[N+](CCCC)(CCCC)CCCC.O
• Title of publication: Magnetic superexchange interactions: trinuclear bis(oxamidato) versus bis(oxamato) type complexes.
• Authors of publication: Abdulmalic, Mohammad A.; Aliabadi, Azar; Petr, Andreas; Krupskaya, Yulia; Kataev, Vladislav; Büchner, Bernd; Zaripov, Ruslan; Vavilova, Evgeniya; Voronkova, Violeta; Salikov, Kev; Hahn, Torsten; Kortus, Jens; Eya'ane Meva, Francois; Schaarschmidt, Dieter; Rüffer, Tobias
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 17
• Pages of publication: 8062 - 8079
• a: 24.3834 ± 0.0007 Å
• b: 13.4528 ± 0.0003 Å
• c: 15.9421 ± 0.0004 Å
• α: 90°
• β: 110.328 ± 0.003°
• γ: 90°
• Cell volume: 4903.7 ± 0.2 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No