Information card for entry 2012881

Structure parameters

• Chemical name: 2-Nitrophenyl 4-nitrophenyl disulfide
• Formula: C12 H8 N2 O4 S2
• Calculated formula: C12 H8 N2 O4 S2
• SMILES: S(c1c(N(=O)=O)cccc1)Sc1ccc(N(=O)=O)cc1
• Title of publication: 2-Nitrophenyl 4-nitrophenyl disulfide
• Authors of publication: Glidewell, Christopher; Low, John N.; Skakle, Janet M. S.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o485 - o486
• a: 11.4923 ± 0.0006 Å
• b: 7.9061 ± 0.0004 Å
• c: 14.3117 ± 0.0007 Å
• α: 90°
• β: 94.335 ± 0.001°
• γ: 90°
• Cell volume: 1296.63 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.068
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes