Information card for entry 7713528

Structure parameters

• Formula: C22 H24 Br4 Mn N4 O6 Re
• Calculated formula: C22 H24 Br4 Mn N4 O6 Re
• SMILES: [Re](=O)(=O)(=O)[O-].Brc1cc(Br)cc2c1O[Mn]1345Oc6c(C=[N]4CCC[NH]3CC[NH]5CCC[N]1=C2)cc(Br)cc6Br
• 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: 11.3354 ± 0.0004 Å
• b: 19.483 ± 0.0008 Å
• c: 13.7919 ± 0.0005 Å
• α: 90°
• β: 97.997 ± 0.002°
• γ: 90°
• Cell volume: 3016.3 ± 0.2 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: 0.0929
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No