Information card for entry 7116144

Structure parameters

• Formula: C20 H20 N2 O2 S2
• Calculated formula: C20 H20 N2 O2 S2
• Title of publication: Herringbone to cofacial solid state packing via H-bonding in diketopyrrolopyrrole (DPP) based molecular crystals: influence on charge transport
• Authors of publication: Joydeep Dhar; Durga Prasad Karothu; Satish Patil
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 51
• a: 5.215 ± 0.005 Å
• b: 23.832 ± 0.005 Å
• c: 14.377 ± 0.005 Å
• α: 90 ± 0.005°
• β: 95.528 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1778.5 ± 1.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0882
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.1495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.229
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No