Information card for entry 8102776

Structure parameters

• Chemical name: Bis(tetrabutylammonium) Oxopentathiocyanatomolybdate(V)
• Formula: C38 H75 Mo N7 O1.5 S5
• Calculated formula: C38 H75 Mo N7 O1.5 S5
• Title of publication: Crystal structure of bis(tetrabutylammonium) oxopentathiocyanatomolybdate(V) — ethanol (1:0.5), [(C4H9)4N]2[MoO(NCS)5] · 0.5C2H5OH
• Authors of publication: Jiake Chen; Pingfan Wu; Zicheng Xiao; Jian Hao
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 3
• Pages of publication: 577
• a: 16.282 ± 0.003 Å
• b: 17.261 ± 0.004 Å
• c: 21.234 ± 0.004 Å
• α: 111.27 ± 0.03°
• β: 112.36 ± 0.03°
• γ: 92.36 ± 0.03°
• Cell volume: 5031 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No