Information card for entry 7224891

Structure parameters

• Formula: C13 H21 Mn N9 O2
• Calculated formula: C13 H21 Mn N9 O2
• SMILES: [Mn]1234([n]5c6C[NH]1CC[O]4CC[O]3CC[NH]2Cc5ccc6)(N=N#N)N=N#N
• Title of publication: Structural and magnetic properties of heptacoordinated MnIIcomplexes containing a 15-membered pyridine-based macrocycle and halido/pseudohalido axial coligands
• Authors of publication: Drahoš, Bohuslav; Herchel, Radovan; Trávníček, Zdeněk
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 41
• Pages of publication: 34674
• a: 9.8283 ± 0.0006 Å
• b: 12.8416 ± 0.0007 Å
• c: 13.4703 ± 0.0009 Å
• α: 90°
• β: 100.3 ± 0.002°
• γ: 90°
• Cell volume: 1672.7 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.033
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.0608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No