Information card for entry 7030666

Structure parameters

• Formula: C60 H52 B2 Br4 Fe2 Mn2 N22 O4
• Calculated formula: C60 H52 B2 Br4 Fe2 Mn2 N22 O4
• SMILES: [Mn]1234([N]#C[Fe]56(C#N)(C#N)[n]7cccn7[BH](n7ccc[n]57)n5[n]6ccc5)Oc5c(cc(Br)cc5)C(C)=[N]3CC[N]2=C(C)c2c(ccc(c2)Br)[O]1[Mn]123([N]#C[Fe]56(C#N)(C#N)[n]7cccn7[BH](n7ccc[n]57)n5[n]6ccc5)Oc5c(cc(Br)cc5)C(C)=[N]3CC[N]2=C(C)c2c(ccc(c2)Br)[O]14
• Title of publication: Syntheses, crystal structures and magnetic properties of cyano- and phenoxide-bridged Fe(III)Mn(III) tetramers containing fac-Fe(III) tricyanides and Mn(III) Schiff bases
• Authors of publication: Kwak, Hyun Young; Ryu, Dae Won; Kim, Hyoung Chan; Koh, Eui Kwan; Cho, Beong Ki; Hong, Chang Seop
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 11
• Pages of publication: 1954 - 1961
• a: 8.5984 ± 0.0003 Å
• b: 14.1782 ± 0.0005 Å
• c: 15.9157 ± 0.0006 Å
• α: 67.817 ± 0.001°
• β: 86.145 ± 0.002°
• γ: 73.868 ± 0.001°
• Cell volume: 1724.37 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1544
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.1808
• Weighted residual factors for all reflections included in the refinement: 0.223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7000753
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No