Information card for entry 7000166

Structure parameters

• Formula: C82 H98 Fe6 N12 O42
• Calculated formula: C76 H74 Fe6 N12 O36
• SMILES: c12ccccc2O[Fe]234([N]5=C1O[Fe]16([N]5=C(/C=C\C(=O)OC)O3)([N]3[N](=C(O6)/C=C\C(=O)OC)[Fe]56(OC=3c3c(O1)cccc3)([OH]C)Oc1c(cccc1)C1=[N]6[N](=C(O5)/C=C\C(=O)OC)[Fe]35([N]6=C(c7c(cccc7)O3)O[Fe]37([N]6=C(/C=C\C(=O)OC)O5)([N]5[N](=C(O7)/C=C\C(=O)OC)[Fe]67([N]([N]2=C(/C=C\C(=O)OC)O7)=C(c2c(cccc2)O6)O4)(OC=5c2c(O3)cccc2)[OH]C)[OH2])(O1)[OH]C)[OH2])[OH]C
• Title of publication: Iron(iii) coordination induced novel 18-metallacrown-6 complex: esterification and isolation of the ligand
• Authors of publication: Jin, Longfei; Yu, Hui; Wu, Shuxiang; Xiao, Fengping
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 1
• Pages of publication: 197 - 201
• a: 30.737 ± 0.003 Å
• b: 14.1772 ± 0.0011 Å
• c: 25.247 ± 0.002 Å
• α: 90°
• β: 118.875 ± 0.001°
• γ: 90°
• Cell volume: 9634 ± 1.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No