Information card for entry 1513378

Structure parameters

• Formula: C32 H28 N2 O6 S4
• Calculated formula: C32 H28 N2 O6 S4
• SMILES: O=C(n1c(=O)c2c(c1c1ccc(s1)c1cccs1)c(=O)n(c2c1ccc(s1)c1cccs1)C(=O)OC(C)(C)C)OC(C)(C)C
• Title of publication: Polymorphism in Bulk and Thin Films: The Curious Case of Dithiophene-DPP(Boc)-Dithiophene
• Authors of publication: Salammal, Shabi Thankaraj; Balandier, Jean-Yves; Arlin, Jean-Baptiste; Olivier, Yoann; Lemaur, Vincent; Wang, Linjun; Beljonne, David; Cornil, Jérôme; Kennedy, Alan Robert; Geerts, Yves Henri; Chattopadhyay, Basab
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2014
• Journal volume: 118
• Journal issue: 1
• Pages of publication: 657
• a: 11.1947 ± 0.0006 Å
• b: 5.6858 ± 0.0003 Å
• c: 23.9486 ± 0.0016 Å
• α: 90°
• β: 101.642 ± 0.006°
• γ: 90°
• Cell volume: 1492.99 ± 0.15 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1186
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No