Information card for entry 4340778

Structure parameters

• Formula: C58 H58 Fe2 N10 O14 S4 V2
• Calculated formula: C58 H58 Fe2 N10 O14 S4 V2
• SMILES: c12c(cccc1C=[N]1CC[N]3=Cc4cccc(OC)c4[O]4[Fe]13(O2)(O[V]12([N](N=C(S2)SC)=Cc2c(O1)cccc2)=O)[O]1c2c(C=[N]3CC[N]5=Cc6c(c(ccc6)OC)O[Fe]4135O[V]13([N](N=C(S3)SC)=Cc3c(O1)cccc3)=O)cccc2OC)OC.CC#N.N#CC
• Title of publication: Heterobimetallic μ-Oxido Complexes Containing Discrete V(V)-O-M(III) (M = Mn, Fe) Cores: Targeted Synthesis, Structural Characterization, and Redox Studies.
• Authors of publication: Bhattacharya, Kisholoy; Abtab, Sk Md Towsif; Majee, Mithun Chandra; Endo, Akira; Chaudhury, Muktimoy
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 16
• Pages of publication: 8287 - 8297
• a: 11.3747 ± 0.001 Å
• b: 11.7968 ± 0.001 Å
• c: 13.4141 ± 0.0012 Å
• α: 83.663 ± 0.003°
• β: 68.652 ± 0.003°
• γ: 67.331 ± 0.003°
• Cell volume: 1546 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1256
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.1998
• Weighted residual factors for all reflections included in the refinement: 0.2268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.27
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No