Information card for entry 7706709

Structure parameters

• Formula: C46 H40 B Br4 Mn N4 O2
• Calculated formula: C46 H40 B Br4 Mn N4 O2
• SMILES: Brc1cc(Br)cc2C=[N]3[Mn]456(Oc7c(Br)cc(Br)cc7C=[N]5CCC[NH]4CC[NH]6CCC3)Oc12.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Effect of ligand substituents and tuning the spin-state switching in manganese(iii) complexes.
• Authors of publication: Ghosh, Subrata; Bagchi, Sukanya; Kamilya, Sujit; Mondal, Abhishake
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 13
• Pages of publication: 4634 - 4642
• a: 14.8559 ± 0.0009 Å
• b: 22.7886 ± 0.0015 Å
• c: 14.2271 ± 0.0009 Å
• α: 90°
• β: 116.612 ± 0.002°
• γ: 90°
• Cell volume: 4306.3 ± 0.5 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.2267
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No