Information card for entry 7038716

Structure parameters

• Formula: C48 H50 B F2 Mn N4 O2
• Calculated formula: C48 H50 B F2 Mn N4 O2
• SMILES: [Mn]12345Oc6ccc(F)cc6C(C)=[N]1CCC[NH]2CC[NH]3CCC[N]4=C(C)c1cc(F)ccc1O5.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Challenges in assignment of orbital populations in a high spin manganese(iii) complex.
• Authors of publication: Fitzpatrick, A. J.; Stepanovic, S.; Müller-Bunz, H; Gruden-Pavlović, M A; García-Fernández, P; Morgan, G. G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 15
• Pages of publication: 6702 - 6708
• a: 12.1375 ± 0.0001 Å
• b: 17.163 ± 0.0001 Å
• c: 19.5734 ± 0.0002 Å
• α: 90°
• β: 97.0378 ± 0.0008°
• γ: 90°
• Cell volume: 4046.73 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0434
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No