Information card for entry 4324528

Structure parameters

• Formula: C9 H18 N2 O S2 V
• Calculated formula: C9 H18 N2 O S2 V
• SMILES: [V]123(SCC[N]42CCC[N]3(CCS1)CC4)=O
• Title of publication: Tetradentate N2S2 Vanadyl(IV) Coordination Complexes: Synthesis, Characterization, and Reactivity Studies
• Authors of publication: Roxanne M. Jenkins; Tiffany A. Pinder; Michelle L. Hatley; Joseph H. Reibenspies; Marcetta Y. Darensbourg
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 1849 - 1855
• a: 7.2514 ± 0.0018 Å
• b: 9.816 ± 0.002 Å
• c: 16.378 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1165.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0582
• Weighted residual factors for all reflections included in the refinement: 0.0619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No