Information card for entry 1515440

Structure parameters

• Common name: 4-chlorophenyl-4'-nitrophenyl disulfide
• Chemical name: 4-chlorophenyl-4'-nitrophenyl disulfide
• Formula: C12 H8 Cl N O2 S2
• Calculated formula: C12 H8 Cl N O2 S2
• SMILES: Clc1ccc(SSc2ccccc2N(=O)=O)cc1
• Title of publication: Solid-state dynamic combinatorial chemistry: reversibility and thermodynamic product selection in covalent mechanosynthesis
• Authors of publication: Belenguer, Ana M.; Friščić, Tomislav; Day, Graeme M.; Sanders, Jeremy K. M.
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 4
• Pages of publication: 696
• a: 13.4561 ± 0.0003 Å
• b: 7.103 ± 0.0002 Å
• c: 13.8346 ± 0.0004 Å
• α: 90°
• β: 109.73 ± 0.03°
• γ: 90°
• Cell volume: 1244.7 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0955
• 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: No