Information card for entry 7713524

Structure parameters

• Formula: C22 H26 Br2 Mn N4 O6 Re
• Calculated formula: C22 H26 Br2 Mn N4 O6 Re
• SMILES: [Re](=O)(=O)(=O)[O-].Brc1cc2c(O[Mn]3456Oc7c(C=[N]3CCC[NH]4CC[NH]5CCC[N]6=C2)cc(Br)cc7)cc1
• Title of publication: Spin-State Switching: Chemical Modulation and the Impact of Intermolecular Interactions in Manganese(III) Complexes
• Authors of publication: Bagchi, Sukanya; Kamilya, Sujit; Mehta, Sakshi; Mandal, Subhankar; Bandyopadhyay, Arka; Narayan, Awadhesh; Ghosh, Subrata; Mondal, Abhishake
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 16.8874 ± 0.0005 Å
• b: 9.7792 ± 0.0002 Å
• c: 17.5098 ± 0.0005 Å
• α: 90°
• β: 111.05 ± 0.002°
• γ: 90°
• Cell volume: 2698.69 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.1045
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No