Information card for entry 4329776

Structure parameters

• Formula: C34 H33 Fe N5 O9 S2 V
• Calculated formula: C34 H33 Fe N5 O9 S2 V
• SMILES: [Fe]123([OH2])(O[V]45(SC(SC)=N[N]5=Cc5c(O4)c(OC)ccc5)=O)Oc4c(OC)cccc4C=[N]2c2c([N]3=Cc3c(O1)c(OC)ccc3)cccc2.N#CC
• Title of publication: Targeted Synthesis of Heterobimetallic Compounds Containing a Discrete Vanadium(V)-μ-Oxygen-Iron(III) Core
• Authors of publication: Kisholoy Bhattacharya; Manoranjan Maity; Dhrubajyoti Mondal; Akira Endo; Muktimoy Chaudhury
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 7454 - 7456
• a: 11.5312 ± 0.0012 Å
• b: 12.6039 ± 0.0012 Å
• c: 13.4278 ± 0.0013 Å
• α: 106.123 ± 0.004°
• β: 91.676 ± 0.004°
• γ: 98.375 ± 0.004°
• Cell volume: 1849.8 ± 0.3 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: 0.1158
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.388
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No