Information card for entry 2242108

Structure parameters

• Chemical name: Bis(tetra-<i>n</i>-butylammonium) bis(1,1,1,4,4,4-hexafluorobut-2-ene-2,3-dithiolato)oxalatomolybdate(IV)‒chloroform‒oxalic acid (1/1/1),
• Formula: C45 H75 Cl3 F12 Mo N2 O8 S4
• Calculated formula: C45 H75 Cl3 F12 Mo N2 O8 S4
• Title of publication: Coordination compounds containing bis-dithiolene-chelated molybdenum(IV) and oxalate: comparison of terminal with bridging oxalate
• Authors of publication: Gapinska, Agata; Lough, Alan J.; Fekl, Ulrich
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 8
• Pages of publication: 1202 - 1207
• a: 15.3879 ± 0.0002 Å
• b: 17.8733 ± 0.0005 Å
• c: 22.2895 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6130.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• 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: 0.0895
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes