Information card for entry 2005847

Structure parameters

• Chemical name: Bis(2-nitrophenyl)trisulphide
• Formula: C12 H8 N2 O4 S3
• Calculated formula: C12 H8 N2 O4 S3
• SMILES: N(=O)(=O)c1c(cccc1)SSSc1c(N(=O)=O)cccc1
• Title of publication: A Polymorph of Bis(2-nitrophenyl) Trisulfide
• Authors of publication: Cox, P. J.; Wardell, J. L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 1
• Pages of publication: 122 - 124
• a: 13.62 ± 0.005 Å
• b: 12.088 ± 0.005 Å
• c: 4.115 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 677.5 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections: 0.1105
• Weighted residual factors for significantly intense reflections: 0.1098
• Goodness-of-fit parameter for all reflections: 1.089
• Goodness-of-fit parameter for significantly intense reflections: 1.129
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No