Information card for entry 7030954

Structure parameters

• Common name: Fe4L6-Cl(S)
• Formula: C102 H100 Cl6 Fe4 N10 O16
• Calculated formula: C102 H100 Cl6 Fe4 N10 O16
• SMILES: c12ccc(cc1C=[N]1[C@H](C[O]3[Fe]45([O]6C[C@H](c7ccccc7)[N]7=Cc8c(ccc(c8)Cl)O[Fe]1367O2)([O]1C[C@H](c2ccccc2)[N]2=Cc3c(ccc(c3)Cl)O[Fe]3612[N](=Cc1c(ccc(c1)Cl)O3)[C@H](C[O]46)c1ccccc1)[O]1C[C@H](c2ccccc2)[N]2=Cc3c(ccc(c3)Cl)O[Fe]3412[N](=Cc1c(ccc(c1)Cl)O3)[C@H](C[O]54)c1ccccc1)c1ccccc1)Cl.C(=O)N(C)C.C(=O)N(C)C.C(=O)N(C)C.C(=O)N(C)C
• Title of publication: A family of enantiopure Fe(III)4 single molecule magnets: fine tuning of energy barrier by remote substituent.
• Authors of publication: Zhu, Yuan-Yuan; Cui, Chang; Qian, Kang; Yin, Ji; Wang, Bing-Wu; Wang, Zhe-Ming; Gao, Song
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 31
• Pages of publication: 11897 - 11907
• a: 20.925 ± 0.004 Å
• b: 21.788 ± 0.004 Å
• c: 22.222 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10131 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0853
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.1895
• Weighted residual factors for all reflections included in the refinement: 0.2019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.238
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No