Information card for entry 1571552

Structure parameters

• Formula: C90 H80 Cl6 Mn3 N18 O46
• Calculated formula: C90 H72 Cl6 Mn3 N18 O46
• Title of publication: Further Insight into the Manganese(II) 2,2′-Bipyridine-1,1′-dioxide Homoleptic Complex: Single-Crystal X-ray Structure Determination of the Perchlorate Salt and DFT Calculations
• Authors of publication: Castro, Jesús; Ferraro, Valentina; Bortoluzzi, Marco
• Journal of publication: Crystals
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 422
• a: 21.302 ± 0.003 Å
• b: 19.101 ± 0.003 Å
• c: 25.487 ± 0.004 Å
• α: 90°
• β: 90.354 ± 0.005°
• γ: 90°
• Cell volume: 10370 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1157
• Residual factor for significantly intense reflections: 0.1002
• Weighted residual factors for significantly intense reflections: 0.2632
• Weighted residual factors for all reflections included in the refinement: 0.271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No