Information card for entry 7008310

Structure parameters

• Formula: C12 H16 K2 O13 S4 V
• Calculated formula: C12 H8 K2 O13 S4 V
• SMILES: C1(=O)C(=C2SCCS2)C(=O)O[V]2(O1)(=O)OC(=O)C(=C1SCCS1)C(=O)O2.[K+].O.O.[K+].O.O
• Title of publication: Tuning the intermolecular dative interactions by altering the ligand planarity and counter cations in vanadyl(IV) complexes.
• Authors of publication: Kim, Kwan Mook; Lee, Dongwon; Seo, Mi Sook; Park, Hyunjung; Song, Rita; Jun, Moo-Jin; Nam, Wonwoo
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 9
• Pages of publication: 1567 - 1569
• a: 27.781 ± 0.006 Å
• b: 4.132 ± 0.0008 Å
• c: 22.063 ± 0.004 Å
• α: 90°
• β: 116.68 ± 0.02°
• γ: 90°
• Cell volume: 2263 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No