Information card for entry 4329917

Structure parameters

• Formula: C120 H98 Fe6 O42
• Calculated formula: C120 H98 Fe6 O42
• SMILES: c1(ccccc1C1=CC2=[O][Fe]345(O1)[O]=C(c1ccccc1)O[Fe]167([O]5[Fe]([O]=C(c5ccccc5)O4)(OC(=[O]3)c3ccccc3)([O]=C(c3ccccc3)O6)(OC(c3ccccc3)=[O]7)[OH2])[O]=C(c3cccc(C4=CC(c5c(cccc5)O)=[O][Fe]567([O]8[Fe]9%10([O]=C(c%11c(c2ccc%11)OC)C=C(O9)c2ccccc2O)([O]=C(O5)c2ccccc2)[O]=C(c2ccccc2)O[Fe]8([O]=C(c2ccccc2)O6)(OC(c2ccccc2)=[O]7)([O]=C(c2ccccc2)O%10)[OH2])O4)c3OC)C=C(O1)c1ccccc1O)O.O.O.O.O
• Title of publication: Molecular [(Fe3)-(Fe3)] and [(Fe4)-(Fe4)] Coordination Cluster Pairs as Single or Composite Arrays
• Authors of publication: E. Carolina Sañudo; Jorge Salinas Uber; Alba Pons Balagué; Olivier Roubeau; Guillem Aromí
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 8441 - 8446
• a: 18.941 ± 0.004 Å
• b: 11.936 ± 0.003 Å
• c: 27.249 ± 0.006 Å
• α: 90°
• β: 103.558 ± 0.002°
• γ: 90°
• Cell volume: 5989 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0959
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.6911 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No