Information card for entry 4103709

Structure parameters

• Common name: [Na(DME)3][tpaPhFe]
• Formula: C45 H57 Fe N4 Na O6
• Calculated formula: C45 H57 Fe N4 Na O6
• SMILES: [Fe]123n4c(C[N]3(Cc3n2c(cc3)c2ccccc2)Cc2n1c(cc2)c1ccccc1)ccc4c1ccccc1.[Na]123([O](CC[O]3C)C)([O](C)CC[O]1C)[O](C)CC[O]2C
• Title of publication: Slow Magnetic Relaxation in a Family of trigonal Pyramidal Iron(II) Pyrrolide Complexes
• Authors of publication: W. Hill Harman; T. David Harris; Danna E. Freedman; Henry Fong; Alicia Chang; Jeffrey D. Rinehart; Andrew Ozarowski; Moulay T. Sougrati; Fernande Grandjean; Gary J. Long; Jeffrey R. Long; Christopher J. Chang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 18115 - 18126
• a: 11.36 ± 0.0017 Å
• b: 12.028 ± 0.0018 Å
• c: 17.881 ± 0.003 Å
• α: 76.897 ± 0.002°
• β: 73.871 ± 0.002°
• γ: 69.85 ± 0.002°
• Cell volume: 2180 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0922
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No