Information card for entry 7036855

Structure parameters

• Chemical name: (trifluoromethanesulfonato)[N^1^,N^3^,2-trimethyl-2-(pyridin-2-yl)- N^1^,N^3^-bis(pyridin-2-ylmethyl)propane-1,3-diamine]iron(II) trifluoromethanesulfonate‒dichloromethane(1/1)
• Formula: C26 H31 Cl2 F6 Fe N5 O6 S2
• Calculated formula: C26 H31 Cl2 F6 Fe N5 O6 S2
• Title of publication: Controlled ligand distortion and its consequences for structure, symmetry, conformation and spin-state preferences of iron(ii) complexes.
• Authors of publication: Kroll, Nicole; Theilacker, Kolja; Schoknecht, Marc; Baabe, Dirk; Wiedemann, Dennis; Kaupp, Martin; Grohmann, Andreas; Hörner, Gerald
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 44
• Pages of publication: 19232 - 19247
• a: 13.4336 ± 0.0002 Å
• b: 20.5689 ± 0.0002 Å
• c: 13.4353 ± 0.0002 Å
• α: 90°
• β: 115.08 ± 0.002°
• γ: 90°
• Cell volume: 3362.35 ± 0.1 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 8
• 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: 0.0357
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No