Information card for entry 7015713

Structure parameters

• Formula: C59 H81 F6 Fe N3 O9 S2
• Calculated formula: C59 H81 F6 Fe N3 O9 S2
• SMILES: [Fe]([O]=C(C=C(Nc1c(cccc1C(C)C)C(C)C)C)C)([O]=C(C=C(Nc1c(cccc1C(C)C)C(C)C)C)C)([O]=C(C=C(Nc1c(cccc1C(C)C)C(C)C)C)C)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.c1ccccc1
• Title of publication: Synthesis and Characterization of Sterically Encumbered β-Ketoiminate Complexes of Iron(ii) and Zinc(ii).
• Authors of publication: Granum, David M.; Riedel, Paul J.; Crawford, Joshua A.; Mahle, Thomas K.; Wyss, Chelsea M.; Begej, Anastasia K.; Arulsamy, Navamoney; Pierce, Brad S.; Mehn, Mark P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 22
• Pages of publication: 5881 - 5890
• a: 10.9902 ± 0.0009 Å
• b: 15.5889 ± 0.0013 Å
• c: 18.9999 ± 0.0015 Å
• α: 76.706 ± 0.004°
• β: 86.343 ± 0.004°
• γ: 83.931 ± 0.004°
• Cell volume: 3147.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No