Information card for entry 4343286

Structure parameters

• Formula: C28 H36 N4 O4 S4 V
• Calculated formula: C28 H36 N4 O4 S4 V
• SMILES: [V]1234(SC(SC)=N[N]4=Cc4cc(cc(C(C)(C)C)c4O3)OC)SC(SC)=N[N]2=Cc2c(c(cc(c2)OC)C(C)(C)C)O1
• Title of publication: Nonoxido Vanadium(IV) Compounds Involving Dithiocarbazate-Based Tridentate ONS Ligands: Synthesis, Electronic and Molecular Structure, Spectroscopic and Redox Properties.
• Authors of publication: Kundu, Sanchita; Mondal, Dhrubajyoti; Bhattacharya, Kisholoy; Endo, Akira; Sanna, Daniele; Garribba, Eugenio; Chaudhury, Muktimoy
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 13
• Pages of publication: 6203 - 6215
• a: 12.1166 ± 0.0011 Å
• b: 18.6745 ± 0.0016 Å
• c: 13.8081 ± 0.0013 Å
• α: 90°
• β: 92.784 ± 0.005°
• γ: 90°
• Cell volume: 3120.7 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1481
• Weighted residual factors for all reflections included in the refinement: 0.1778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No