Information card for entry 7224892

Structure parameters

• Formula: C15 H21 Mn N5 O2 S2
• Calculated formula: C15 H21 Mn N5 O2 S2
• SMILES: [Mn]1234([n]5c6C[NH]2CC[O]1CC[O]3CC[NH]4Cc5ccc6)(N=C=S)N=C=S
• 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: 10.1382 ± 0.0007 Å
• b: 11.3567 ± 0.0008 Å
• c: 14.0782 ± 0.001 Å
• α: 103.348 ± 0.002°
• β: 110.85 ± 0.002°
• γ: 101.57 ± 0.002°
• Cell volume: 1400.79 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1756
• Weighted residual factors for all reflections included in the refinement: 0.1757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No