Information card for entry 4340297

Structure parameters

• Formula: C24 H18 N4 O2 S2
• Calculated formula: C24 H18 N4 O2 S2
• SMILES: c1(c(cccc1)NC(=O)c1ccccn1)SSc1c(cccc1)NC(=O)c1ccccn1
• Title of publication: Copper(II)-Catalyzed Disulfide Scission-Stepwise Aerobic Oxidative Cleavage to Sulfinate and Sulfonate and Reductive Anaerobic Cleavage to Thiols.
• Authors of publication: Lumb, Isha; Hundal, Maninder Singh; Hundal, Geeta
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 14
• Pages of publication: 7770 - 7779
• a: 7.515 ± 0.003 Å
• b: 11.663 ± 0.002 Å
• c: 13.263 ± 0.001 Å
• α: 94.757 ± 0.002°
• β: 105.971 ± 0.003°
• γ: 101.192 ± 0.004°
• Cell volume: 1084.8 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0692
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No