Information card for entry 1553638

Structure parameters

• Formula: C36 H40 N2 O4
• Calculated formula: C36 H40 N2 O4
• SMILES: C1(=O)C2C(C(=O)N(C=2c2c(C)c3ccccc3o2)CCCCCC)=C(c2c(C)c3ccccc3o2)N1CCCCCC
• Title of publication: The impact of interplay between electronic and steric effects on the synthesis and the linear and non-linear optical properties of diketopyrrolopyrrole bearing benzofuran moieties
• Authors of publication: Purc, Anna; Koszarna, Beata; Iachina, Irina; Friese, Daniel H.; Tasior, Mariusz; Sobczyk, Krzysztof; Pędziński, Tomasz; Brewer, Jonathan; Gryko, Daniel T.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 724
• a: 11.882 ± 0.002 Å
• b: 6.1567 ± 0.0013 Å
• c: 22.083 ± 0.004 Å
• α: 90°
• β: 99.617 ± 0.015°
• γ: 90°
• Cell volume: 1592.8 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 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: 0.1821
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.1614
• Weighted residual factors for all reflections included in the refinement: 0.1933
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No