Information card for entry 2102158

Structure parameters

• Chemical name: S-(2-Nitrophenyl) 2-nitrobenzene thiosulfonate
• Formula: C12 H8 N2 O6 S2
• Calculated formula: C12 H8 N2 O6 S2
• SMILES: S(=O)(=O)(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: 8.8211 ± 0.0018 Å
• b: 11.042 ± 0.002 Å
• c: 21.258 ± 0.004 Å
• α: 101.06 ± 0.03°
• β: 91.97 ± 0.03°
• γ: 91.07 ± 0.03°
• Cell volume: 2030.3 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.247
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.1892
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes