Information card for entry 7116145

Structure parameters

• Formula: C24 H24 N2 O2
• Calculated formula: C24 H24 N2 O2
• SMILES: O=C1N(C(c2ccccc2)=C2C1=C(NC2=O)c1ccccc1)CCCCCC
• 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: 4.9724 ± 0.0013 Å
• b: 26.488 ± 0.006 Å
• c: 14.65 ± 0.005 Å
• α: 90°
• β: 96.55 ± 0.02°
• γ: 90°
• Cell volume: 1916.9 ± 0.9 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.2647
• Residual factor for significantly intense reflections: 0.0889
• Weighted residual factors for significantly intense reflections: 0.1498
• Weighted residual factors for all reflections included in the refinement: 0.2099
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No