Information card for entry 4315517

Structure parameters

• Formula: C30 H30 B Fe Mn N11 O5
• Calculated formula: C30 H28 B Fe Mn N11 O5
• SMILES: [Fe]12(C#[N][Mn]345([N](=Cc6c(O4)c(ccc6)OC)CC[N]3=Cc3c(O5)c(ccc3)OC)[OH2])(C#N)(C#N)[n]3n(ccc3)[BH](n3[n]1ccc3)n1[n]2ccc1
• 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: 12.4979 ± 0.0006 Å
• b: 13.0039 ± 0.0007 Å
• c: 13.8787 ± 0.0012 Å
• α: 113.551 ± 0.003°
• β: 107.61 ± 0.002°
• γ: 102.448 ± 0.002°
• Cell volume: 1818.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1459
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.1767
• Weighted residual factors for all reflections included in the refinement: 0.2071
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No