Information card for entry 7713523

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]6CCC[N]5=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: 16.5315 ± 0.0004 Å
• b: 9.7435 ± 0.0002 Å
• c: 17.5103 ± 0.0004 Å
• α: 90°
• β: 110.888 ± 0.001°
• γ: 90°
• Cell volume: 2635.1 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0576
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No