Information card for entry 4344024

Structure parameters

• Common name: Fe(2-pic)3-OTf
• Formula: C20 H24 F6 Fe N6 O6 S2
• Calculated formula: C20 H24 F6 Fe N6 O6 S2
• SMILES: [Fe]123([n]4ccccc4C[NH2]1)([n]1ccccc1C[NH2]2)[n]1ccccc1C[NH2]3.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Spin Crossover in [Fe(2-Picolylamine)3](2+) Adjusted by Organosulfonate Anions.
• Authors of publication: Zhao, Xin-Hua; Zhang, Shao-Liang; Shao, Dong; Wang, Xin-Yi
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 16
• Pages of publication: 7857 - 7867
• a: 7.3928 ± 0.0008 Å
• b: 10.6332 ± 0.0012 Å
• c: 17.5912 ± 0.0019 Å
• α: 75.826 ± 0.001°
• β: 88.676 ± 0.001°
• γ: 82.159 ± 0.001°
• Cell volume: 1328.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No