Information card for entry 4511790

Structure parameters

• Formula: C32 H24 N2 O2
• Calculated formula: C32 H24 N2 O2
• SMILES: C1(=O)C2=C(c3ccccc3)N(C(=O)C2=C(c2ccccc2)N1Cc1ccccc1)Cc1ccccc1
• Title of publication: Impact of Systematic Structural Variation on the Energetics of π–π Stacking Interactions and Associated Computed Charge Transfer Integrals of Crystalline Diketopyrrolopyrroles
• Authors of publication: Calvo-Castro, Jesus; Warzecha, Monika; Kennedy, Alan R.; McHugh, Callum J.; McLean, Andrew J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 4849
• a: 5.8501 ± 0.0005 Å
• b: 7.8284 ± 0.0006 Å
• c: 13.0761 ± 0.0012 Å
• α: 74.624 ± 0.008°
• β: 83.442 ± 0.007°
• γ: 86.913 ± 0.007°
• Cell volume: 573.46 ± 0.09 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No