Information card for entry 2011480

Structure parameters

• Chemical name: Bis-(3-nitrophenyl) disulfide
• Formula: C12 H8 N2 O4 S2
• Calculated formula: C12 H8 N2 O4 S2
• SMILES: S(c1cc(ccc1)N(=O)=O)Sc1cc(ccc1)N(=O)=O
• Title of publication: Bis(3-nitrophenyl) disulfide forms no C—H···O hydrogen bonds
• Authors of publication: Cannon, Debbie; Glidewell, Christopher; Low, John N.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 10
• Pages of publication: 1267 - 1268
• a: 13.6731 ± 0.0009 Å
• b: 8.9078 ± 0.0006 Å
• c: 12.4539 ± 0.0008 Å
• α: 90°
• β: 120.07 ± 0.001°
• γ: 90°
• Cell volume: 1312.7 ± 0.15 ų
• Cell temperature: 306 ± 2 K
• Ambient diffraction temperature: 306 ± 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: 0.036
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes