Information card for entry 2102155

Structure parameters

• Chemical name: 2,4-Dinitrophenyl-2'-methoxycarbonylmethyl disulfide
• Formula: C9 H8 N2 O6 S2
• Calculated formula: C9 H8 N2 O6 S2
• 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: 8.1655 ± 0.0003 Å
• b: 8.2415 ± 0.0003 Å
• c: 9.3887 ± 0.0004 Å
• α: 72.1417 ± 0.0015°
• β: 83.3965 ± 0.0014°
• γ: 80.332 ± 0.003°
• Cell volume: 591.48 ± 0.04 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: 0.0684
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes