Information card for entry 2102156

Structure parameters

• Chemical name: Bis-(2-nitrophenyl) disulfide
• Formula: C12 H8 N2 O4 S2
• Calculated formula: C12 H8 N2 O4 S2
• SMILES: S(Sc1c(N(=O)=O)cccc1)c1c(N(=O)=O)cccc1
• 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: 7.1028 ± 0.0011 Å
• b: 22.925 ± 0.004 Å
• c: 7.7769 ± 0.0014 Å
• α: 90°
• β: 95.536 ± 0.012°
• γ: 90°
• Cell volume: 1260.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1163
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes