Information card for entry 1518219

Structure parameters

• Formula: C34 H30 Br2 N2 O2 S2
• Calculated formula: C34 H30 Br2 N2 O2 S2
• SMILES: Brc1sc(C2C(=O)N(C3=C(c4sc(Br)cc4)C(=O)N(C=23)c2ccc(cc2)C(C)(C)C)c2ccc(cc2)C(C)(C)C)cc1
• Title of publication: Electrochemical polymerization of 1,3,4,6-tetraarylpyrrolo[3,2-b]pyrrole-2,5-dione (isoDPP) derivatives
• Authors of publication: Welterlich, Irina; Neudörfl, Jörg-Martin; Tieke, Bernd
• Journal of publication: Polym. Chem.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 1005
• a: 6.8071 ± 0.0006 Å
• b: 21.415 ± 0.002 Å
• c: 10.9248 ± 0.001 Å
• α: 90°
• β: 102.159 ± 0.003°
• γ: 90°
• Cell volume: 1556.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0741
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No