Information card for entry 4340777

Structure parameters

• Formula: C33 H37 Br Mn N5 O8 S2 V
• Calculated formula: C33 H37 Br Mn N5 O8 S2 V
• SMILES: [Mn]123(O)(Oc4c(cccc4C=[N]3C(C)(C(C)(C)[N]2=Cc2c(c(ccc2)OC)O1)C)OC)O[V]12(Oc3c(C=[N]1N=C(S2)SC)cc(Br)cc3)=O.CC#N
• 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: 11.961 ± 0.005 Å
• b: 12.584 ± 0.005 Å
• c: 25.092 ± 0.011 Å
• α: 79.706 ± 0.007°
• β: 88.982 ± 0.007°
• γ: 82.316 ± 0.006°
• Cell volume: 3683 ± 3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1585
• Residual factor for significantly intense reflections: 0.091
• Weighted residual factors for significantly intense reflections: 0.2228
• Weighted residual factors for all reflections included in the refinement: 0.2576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.279
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No