Information card for entry 7224609

Structure parameters

• Formula: C42 H64 N2 O4
• Calculated formula: C42 H64 N2 O4
• SMILES: C12C(=O)N(C(=C1C(=O)N(C=2c1ccco1)CCCCCCCCCCCCCC)c1ccco1)CCCCCCCCCCCCCC
• Title of publication: Supramolecular ordering of difuryldiketopyrrolopyrrole: the effect of alkyl chains and inter-ring twisting
• Authors of publication: Fu, Chaoying; Bélanger-Gariépy, Francine; Perepichka, Dmitrii F.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 23
• Pages of publication: 4285
• a: 18.8248 ± 0.001 Å
• b: 4.6921 ± 0.0003 Å
• c: 21.4035 ± 0.0011 Å
• α: 90°
• β: 100.903 ± 0.003°
• γ: 90°
• Cell volume: 1856.4 ± 0.18 ų
• Cell temperature: 105 K
• Ambient diffraction temperature: 105 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No