Information card for entry 4329775

Structure parameters

• Formula: C31 H26 Br Fe N4 O8 S2 V
• Calculated formula: C31 H26 Br Fe N4 O8 S2 V
• SMILES: [Fe]123(Oc4c(cccc4OC)C=[N]3c3ccccc3[N]2=Cc2c(c(ccc2)OC)O1)(O)O[V]12(SC(SC)=N[N]2=Cc2c(ccc(Br)c2)O1)=O
• 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: 11.3369 ± 0.0013 Å
• b: 12.1887 ± 0.0014 Å
• c: 12.9124 ± 0.0015 Å
• α: 70.422 ± 0.005°
• β: 83.22 ± 0.005°
• γ: 85.278 ± 0.005°
• Cell volume: 1667.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1177
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.173
• Weighted residual factors for all reflections included in the refinement: 0.2087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.34
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No