Information card for entry 7020536

Structure parameters

• Formula: C20 H35 Cu N5 O6
• Calculated formula: C20 H35 Cu N5 O6
• SMILES: CO.C1(=O)C(=O)N(C)[Cu]23N(C(=O)C(=O)O3)c3c(cccc3)N12.C[N+](C)(C)C.C[N+](C)(C)C
• 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: 39.015 ± 0.002 Å
• b: 11.2329 ± 0.0005 Å
• c: 11.1105 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4869.2 ± 0.5 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No