Information card for entry 7713527

Structure parameters

• Formula: C22 H26 Mn N6 O10 Re
• Calculated formula: C22 H26 Mn N6 O10 Re
• SMILES: [Re](=O)(=O)(=O)[O-].[Mn]12345Oc6c(C=[N]4CCC[NH]3CC[NH]2CCC[N]5=Cc2c(O1)ccc(N(=O)=O)c2)cc(cc6)N(=O)=O
• 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: 14.4389 ± 0.0004 Å
• b: 9.5636 ± 0.0002 Å
• c: 19.3303 ± 0.0005 Å
• α: 90°
• β: 93.386 ± 0.001°
• γ: 90°
• Cell volume: 2664.62 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No