Information card for entry 4110343

Structure parameters

• Formula: C93 H92 B Cl6 F4 Fe5 N16 O23
• Calculated formula: C90 H76 Cl6 Fe5 N16 O18
• SMILES: C1(=O)C(=C2C(=C(C1=O)Cl)O[Fe]13(OC4=C(C(=O)C(=O)C(=C4O1)Cl)Cl)(O2)OC1=C(C(=O)C(=O)C(=C1O3)Cl)Cl)Cl.[N]123Cc4[n](cccc4)[Fe]2([n]2c(C3)cccc2)([n]2c(C1)cccc2)(O)O[Fe]123([n]4ccccc4C[N]3(Cc3[n]1cccc3)Cc1[n]2cccc1)O.[N]123Cc4[n](cccc4)[Fe]3([n]3c(C1)cccc3)([n]1c(C2)cccc1)(O)O[Fe]123([N](Cc4[n]1cccc4)(Cc1[n]2cccc1)Cc1[n]3cccc1)O
• Title of publication: Tris(chloranilato)ferrate(III) Anionic Building Block Containing the (Dihydroxo)oxodiiron(III) Dimer Cation: Synthesis and Characterization of [(TPA)(OH)FeIIIOFeIII(OH)(TPA)][Fe(CA)3]0.5(BF4)0.5.1.5MeOH.H2O [TPA = tris(2-pyridylmethyl)amine; CA = chloranilate]
• Authors of publication: Kil Sik Min; Arnold L. Rhinegold; Joel S. Miller
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 40 - 41
• a: 37.026 ± 0.016 Å
• b: 14.541 ± 0.006 Å
• c: 19.374 ± 0.009 Å
• α: 90°
• β: 105.1 ± 0.007°
• γ: 90°
• Cell volume: 10071 ± 8 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 8
• 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: 0.0824
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No