Information card for entry 7020539

Structure parameters

• Formula: C35 H62 Cu3 N14 O11
• Calculated formula: C35 H62 Cu3 N14 O11
• Title of publication: An interplay between the spin density distribution and magnetic superexchange interactions: a case study of mononuclear [(n)Bu(4)N](2)[Cu(opooMe)] and novel asymmetric trinuclear [Cu(3)(opooMe)(pmdta)(2)](NO(3))(2)·3MeCN.
• Authors of publication: Abdulmalic, Mohammad A.; Aliabadi, Azar; Petr, Andreas; Krupskaya, Yulia; Kataev, Vladislav; Büchner, Bernd; Hahn, Torsten; Kortus, Jens; Rüffer, Tobias
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 48
• Pages of publication: 14657 - 14670
• a: 8.4822 ± 0.0008 Å
• b: 36.854 ± 0.004 Å
• c: 15.1713 ± 0.0016 Å
• α: 90°
• β: 97.601 ± 0.01°
• γ: 90°
• Cell volume: 4700.9 ± 0.8 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• 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: 0.1271
• Residual factor for significantly intense reflections: 0.0867
• Weighted residual factors for significantly intense reflections: 0.2228
• Weighted residual factors for all reflections included in the refinement: 0.2427
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No