Information card for entry 7106655

Structure parameters

• Formula: C105 H115 Fe4 N11 O18
• Calculated formula: C105 H115 Fe4 N11 O18
• SMILES: [Fe]123([O]4[Fe]567(Oc8c(C=[N]6[C@@H](C4)c4ccccc4)cccc8)Oc4c(C=[N]7[C@@H](C[O]15)c1ccccc1)cccc4)([O]1[Fe]456(Oc7c(C=[N]5[C@@H](C1)c1ccccc1)cccc7)Oc1c(C=[N]6[C@@H](C[O]24)c2ccccc2)cccc1)[O]1[Fe]245(Oc6c(C=[N]4[C@@H](C1)c1ccccc1)cccc6)Oc1c(C=[N]5[C@@H](C[O]32)c2ccccc2)cccc1.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O
• Title of publication: An Enantiopure Fe(III)4 Single Molecule Magnet
• Authors of publication: Yuan-Yuan Zhu; Xiao Guo; Chang Cui; Bing-Wu Wang; Zhe-Ming Wang; Song Gao
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 8049
• a: 14.705 ± 0.003 Å
• b: 23.293 ± 0.004 Å
• c: 15.049 ± 0.003 Å
• α: 90°
• β: 103.277 ± 0.002°
• γ: 90°
• Cell volume: 5016.9 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No