Information card for entry 7030956

Structure parameters

• Common name: Fe4L6-I(R)
• Formula: C108 H114 Fe4 I6 N12 O18
• Calculated formula: C108 H114 Fe4 I6 N12 O18
• SMILES: [Fe]123([O]4[Fe]567([N](=Cc8c(ccc(I)c8)O5)[C@@H](C4)c4ccccc4)[N](=Cc4c(ccc(I)c4)O6)[C@@H](C[O]17)c1ccccc1)([O]1[Fe]456([N](=Cc7c(ccc(I)c7)O4)[C@@H](C1)c1ccccc1)[N](=Cc1c(ccc(I)c1)O5)[C@@H](C[O]26)c1ccccc1)[O]1[Fe]245([N](=Cc6c(ccc(I)c6)O2)[C@@H](C1)c1ccccc1)[N](=Cc1c(ccc(I)c1)O4)[C@@H](C[O]35)c1ccccc1.C(=O)N(C)C.C(=O)N(C)C.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: 12.484 ± 0.003 Å
• b: 19.542 ± 0.004 Å
• c: 24.631 ± 0.005 Å
• α: 90°
• β: 104.65 ± 0.03°
• γ: 90°
• Cell volume: 5814 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0742
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1926
• Weighted residual factors for all reflections included in the refinement: 0.2071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No