Information card for entry 1571551

Structure parameters

• Formula: C30 H26.66667 Cl2 Mn N6 O15.33333
• Calculated formula: C30 H26 Cl2 Mn N6 O15.3333
• SMILES: [Mn]123([O]=n4ccccc4c4n(=[O]1)cccc4)([O]=n1ccccc1c1n(=[O]2)cccc1)[O]=n1ccccc1c1n(=[O]3)cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O
• 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: 21.266 ± 0.002 Å
• b: 19.1361 ± 0.0016 Å
• c: 25.447 ± 0.002 Å
• α: 90°
• β: 90.517 ± 0.003°
• γ: 90°
• Cell volume: 10355.2 ± 1.5 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: 0.0607
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No