Information card for entry 7227168

Structure parameters

• Formula: C28 H20 N2 O2 S2
• Calculated formula: C28 H20 N2 O2 S2
• SMILES: C12=C(c3cccs3)N(C(=O)C1=C(c1cccs1)N(C2=O)Cc1ccccc1)Cc1ccccc1
• Title of publication: Twist and shout: a surprising synergy between aryl and N-substituents defines the computed charge transport properties in a series of crystalline diketopyrrolopyrroles
• Authors of publication: Calvo-Castro, Jesus; Maczka, Sebastian; Thomson, Connor; Morris, Graeme; Kennedy, Alan R.; McHugh, Callum J.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 48
• Pages of publication: 9382
• a: 5.5724 ± 0.0003 Å
• b: 11.3414 ± 0.0007 Å
• c: 17.3547 ± 0.0009 Å
• α: 90°
• β: 96.822 ± 0.005°
• γ: 90°
• Cell volume: 1089.03 ± 0.11 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0692
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.1642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No