Information card for entry 4315516

Structure parameters

• Formula: C40 H40 B Fe Mn N11 O4
• Calculated formula: C40 H36 B Fe Mn N11 O4
• SMILES: [Fe]12(C#[N][Mn]345[N](CC[N]3=C(c3c(O5)c5ccccc5cc3)C)=C(C)c3ccc5ccccc5c3O4)(C#N)(C#N)[n]3n(ccc3)[BH](n3[n]1ccc3)n1[n]2ccc1.OC.OC
• Title of publication: Cyanide-Bridged Fe(III)-Mn(III) Bimetallic Systems Assembled from thefac-Fe Tricyanide and Mn Schiff bases: Structures, Magnetic Properties, and Density Functional Theory Calculations
• Authors of publication: Hyun Young Kwak; Dae Won Ryu; Jin Wuk Lee; Jung Hee Yoon; Hyoung Chan Kim; Eui Kwan Koh; Jamin Krinsky; Chang Seop Hong
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 4632 - 4642
• a: 14.2604 ± 0.0003 Å
• b: 17.9056 ± 0.0004 Å
• c: 17.338 ± 0.0004 Å
• α: 90°
• β: 111.912 ± 0.001°
• γ: 90°
• Cell volume: 4107.28 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1252
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No