Information card for entry 7036854

Structure parameters

• Chemical name: (trifluoromethanesulfonato)[6-methyl-6-(pyridin-2-yl)- 1,4-bis(pyridin-2-ylmethyl)-1,4-diazepane]iron(II) trifluoromethanesulfonate
• Formula: C25 H27 F6 Fe N5 O6 S2
• Calculated formula: C25 H27 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: 11.8155 ± 0.0003 Å
• b: 17.6019 ± 0.0005 Å
• c: 14.8106 ± 0.0004 Å
• α: 90°
• β: 96.124 ± 0.003°
• γ: 90°
• Cell volume: 3062.66 ± 0.14 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0617
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No