Information card for entry 4315514

Structure parameters

• Formula: C38 H39 B Fe Mn N12 O7
• Calculated formula: C38 H29 B Fe Mn N12 O7
• SMILES: [Fe]12(C#[N][Mn]345([N](=Cc6c7ccccc7ccc6O4)CC[N]3=Cc3c(O5)ccc4ccccc34)[OH2])(C#N)(C#N)[n]3cccn3[BH](n3[n]1ccc3)n1[n]2ccc1.O.O.CC#N.O.O
• 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: 19.6777 ± 0.0003 Å
• b: 14.283 ± 0.0002 Å
• c: 30.1632 ± 0.0004 Å
• α: 90°
• β: 108.179 ± 0.001°
• γ: 90°
• Cell volume: 8054.4 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• 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: 0.0648
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No