Information card for entry 7224890

Structure parameters

• Formula: C13 H21 I2 Mn N3 O2
• Calculated formula: C13 H21 I2 Mn N3 O2
• SMILES: [Mn]1234(I)([O]5CC[O]1CC[NH]4Cc1[n]2c(C[NH]3CC5)ccc1)I
• 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: 14.6223 ± 0.001 Å
• b: 16.5304 ± 0.0012 Å
• c: 15.2077 ± 0.0011 Å
• α: 90°
• β: 98.781 ± 0.001°
• γ: 90°
• Cell volume: 3632.8 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0653
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1746
• Weighted residual factors for all reflections included in the refinement: 0.1756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No