Information card for entry 4344022

Structure parameters

• Common name: Fe(2-pic)3-p-ABS
• Formula: C30 H36 Fe N8 O6 S2
• Calculated formula: C30 H36 Fe N8 O6 S2
• SMILES: [Fe]123([n]4ccccc4C[NH2]1)([n]1ccccc1C[NH2]2)[n]1ccccc1C[NH2]3.c1(ccc(cc1)N)S(=O)(=O)[O-].c1(ccc(cc1)N)S(=O)(=O)[O-]
• 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: 12.5927 ± 0.0018 Å
• b: 13.5534 ± 0.0019 Å
• c: 18.363 ± 0.003 Å
• α: 90°
• β: 90.481 ± 0.002°
• γ: 90°
• Cell volume: 3134 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0416
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No