Information card for entry 2102154

Structure parameters

• Chemical name: 2,4-Dinitro-4'-methyldiphenyl disulfide
• Formula: C13 H10 N2 O4 S2
• Calculated formula: C13 H10 N2 O4 S2
• Title of publication: Conformational preferences and supramolecular aggregation in 2-nitrophenylthiolates: disulfides and thiosulfonates
• Authors of publication: Glidewell, Christopher; Low, John N; Wardell, James L
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 5
• Pages of publication: 893 - 905
• a: 10.1301 ± 0.0002 Å
• b: 6.3474 ± 0.0001 Å
• c: 11.1133 ± 0.0002 Å
• α: 90°
• β: 106.644 ± 0.008°
• γ: 90°
• Cell volume: 684.64 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes