Information card for entry 4315515

Structure parameters

• Formula: C32 H29 B Cl2 Fe Mn N11 O3
• Calculated formula: C32 H27 B Cl2 Fe Mn N11 O3
• SMILES: [Fe]12(C#[N][Mn]345([N]([C@@H]6[C@@H]([N]3=Cc3c(O5)ccc(c3)Cl)CCCC6)=Cc3cc(ccc3O4)Cl)[OH2])(C#N)(C#N)[n]3n(ccc3)[BH](n3[n]1ccc3)n1[n]2ccc1.[Fe]12(C#[N][Mn]345([N]([C@H]6[C@H]([N]3=Cc3c(O5)ccc(c3)Cl)CCCC6)=Cc3cc(ccc3O4)Cl)[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: 16.7206 ± 0.0005 Å
• b: 14.4747 ± 0.0004 Å
• c: 17.4021 ± 0.0005 Å
• α: 90 ± 0.002°
• β: 109.396 ± 0.002°
• γ: 90 ± 0.002°
• Cell volume: 3972.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1524
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1522
• Goodness-of-fit parameter for all reflections included in the refinement: 0.896
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No