Information card for entry 4344020

Structure parameters

• Common name: Fe(2-pic)3-m-ABS
• Formula: C31 H40 Fe N8 O7 S2
• Calculated formula: C31 H40 Fe N8 O7 S2
• SMILES: [Fe]123([n]4ccccc4C[NH2]1)([n]1ccccc1C[NH2]2)[n]1ccccc1C[NH2]3.S(=O)(=O)([O-])c1cccc(N)c1.S(=O)(=O)([O-])c1cccc(N)c1.OC
• 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: 17.75 ± 0.004 Å
• b: 11.468 ± 0.002 Å
• c: 16.65 ± 0.003 Å
• α: 90°
• β: 96.684 ± 0.003°
• γ: 90°
• Cell volume: 3366.2 ± 1.1 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• 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: 0.0993
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No