Information card for entry 2102153

Structure parameters

• Chemical name: 2-Nitro-4'-chlorodiphenyl disulfide
• Formula: C12 H8 Cl N O2 S2
• Calculated formula: C12 H8 Cl N O2 S2
• SMILES: S(Sc1c(N(=O)=O)cccc1)c1ccc(Cl)cc1
• 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: 7.0434 ± 0.0005 Å
• b: 7.8315 ± 0.0005 Å
• c: 11.3709 ± 0.0008 Å
• α: 82.576 ± 0.004°
• β: 80.69 ± 0.003°
• γ: 83.189 ± 0.003°
• Cell volume: 610.71 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes