Information card for entry 7103580

Structure parameters

• Common name: Fc±aminotropone
• Formula: C21 H23 Cl Fe N O5
• Calculated formula: C21 H23 Cl Fe N O5
• SMILES: [Fe]12345678([cH]9[cH]1[cH]8[cH]7[cH]59)[c]1(c5ccc(N(CC)CC)c(=O)cc5)[cH]2[cH]6[cH]3[cH]41.Cl(=O)(=O)(=O)[O-]
• Title of publication: Long-distance ferromagnetic coupling through spin polarization in a linear heterotrinuclear iron(III)-copper(II)-iron(III) complex derived from 5-ferrocenyl-2-aminotropone.
• Authors of publication: Miyake, Yoshihiro; Watanabe, Sayaka; Aono, Satoshi; Nishinaga, Tohru; Miyazaki, Akira; Enoki, Toshiaki; Miyasaka, Hitoshi; Otani, Hiroyuki; Iyoda, Masahiko
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 46
• Pages of publication: 6167 - 6169
• a: 7.6219 ± 0.0006 Å
• b: 24.8096 ± 0.0018 Å
• c: 10.8126 ± 0.0008 Å
• α: 90°
• β: 92.762 ± 0.001°
• γ: 90°
• Cell volume: 2042.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No