Information card for entry 2012776

Structure parameters

• Chemical name: N,N'-Dithiodiphthalimide‒1,4-dioxan (1/0.6)
• Formula: C55.2 H38.4 N6 O15.6 S6
• Calculated formula: C55.2 H38.4 N6 O15.6 S6
• Title of publication: <i>N</i>,<i>N</i>'-Dithiobisphthalimide‒1,4-dioxan (1/0.6): a <i>C</i>2/<i>c</i> solvate with disordered solvent molecules localized in channels
• Authors of publication: Bowes, Katharine F.; Ferguson, George; Glidewell, Christopher; Lough, Alan J.; Low, John N.; Zakaria, Choudhury M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 6
• Pages of publication: o347 - o350
• a: 20.79 ± 0.0011 Å
• b: 16.052 ± 0.001 Å
• c: 16.778 ± 0.0009 Å
• α: 90°
• β: 105.604 ± 0.004°
• γ: 90°
• Cell volume: 5392.8 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.159
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes