Information card for entry 7038717

Structure parameters

• Formula: C25 H30 F5 Mn N4 O5 S
• Calculated formula: C25 H30 F5 Mn N4 O5 S
• SMILES: [Mn]12345Oc6ccc(F)cc6C(C)=[N]1CCC[NH]2CC[NH]3CCC[N]4=C(C)c1cc(F)ccc1O5.O=S(=O)([O-])C(F)(F)F
• 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: 10.9926 ± 0.0002 Å
• b: 17.3651 ± 0.0003 Å
• c: 14.5485 ± 0.0002 Å
• α: 90°
• β: 97.061 ± 0.001°
• γ: 90°
• Cell volume: 2756.07 ± 0.08 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No