Information card for entry 2226455

Structure parameters

• Chemical name: Tetrabutylammonium bis[4,4'-dimethyl-2,2'-(3,7-dimethyl-1<i>H</i>- 4,2,1-benzothiazasiline-1,1-diyl)dibenzenethiolato]vanadium(III) acetonitrile tetrasolvate
• Formula: C70 H90 N7 S6 Si2 V
• Calculated formula: C70 H90 N7 S6 Si2 V
• SMILES: [N]12[V]345(Sc6c(cc(cc6)C)[Si]2(c2cc(ccc2S3)C)c2cc(ccc2SC=1C)C)[N]1=C(Sc2c(cc(cc2)C)[Si]1(c1cc(ccc1S4)C)c1cc(ccc1S5)C)C.[N+](CCCC)(CCCC)(CCCC)CCCC.N#CC.N#CC.N#CC.N#CC
• Title of publication: Tetrabutylammonium bis[4,4'-dimethyl-2,2'-(3,7-dimethyl-1<i>H</i>-4,2,1-benzothiazasiline-1,1-diyl)dibenzenethiolato]vanadium(III) acetonitrile tetrasolvate
• Authors of publication: Tsai, Yi-Fang; Hsu, Hua-Fen; Hsu, Kuei-Fang; Wang, Ju-Chun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: m844
• a: 27.0867 ± 0.0016 Å
• b: 14.6525 ± 0.0009 Å
• c: 22.059 ± 0.0013 Å
• α: 90°
• β: 126.359 ± 0.001°
• γ: 90°
• Cell volume: 7050.5 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0999
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes