Information card for entry 4339386

Structure parameters

• Common name: [Fe2(O2CArTol)4(MeSCH2py)]CH2Cl2Et2O
• Formula: C96 H89 Cl2 Fe2 N O9 S
• Calculated formula: C96 H89 Cl2 Fe2 N O9 S
• SMILES: [Fe]123([S](Cc4[n]1cccc4)C)[O]=C(O[Fe]1([O]=C(O2)c2c(cccc2c2ccc(cc2)C)c2ccc(cc2)C)([O]=C(O3)c2c(cccc2c2ccc(cc2)C)c2ccc(cc2)C)OC(=[O]1)c1c(cccc1c1ccc(cc1)C)c1ccc(cc1)C)c1c(cccc1c1ccc(cc1)C)c1ccc(cc1)C.CCOCC.C(Cl)Cl
• Title of publication: Influence of steric hindrance on the core geometry and sulfoxidation chemistry of carboxylate-rich diiron(II) complexes.
• Authors of publication: Reisner, Erwin; Abikoff, Tanya C.; Lippard, Stephen J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 24
• Pages of publication: 10229 - 10240
• a: 12.9047 ± 0.0007 Å
• b: 27.1966 ± 0.0015 Å
• c: 23.0779 ± 0.0013 Å
• α: 90°
• β: 92.613 ± 0.001°
• γ: 90°
• Cell volume: 8091.1 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0778
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No