Information card for entry 1542329

Structure parameters

• Common name: Dibromo Dithieno[2,3-d;2?,3?-d]benzo[2,1-b:3,4-b']dithiophene
• Chemical name: Br2-DTmBDT
• Formula: C38 H52 Br2 S4
• Calculated formula: C38 H52 Br2 S4
• SMILES: Brc1sc2c3c(c(c4c(c3sc2c1)sc1cc(Br)sc41)CCCCCCCCCCCC)CCCCCCCCCCCC
• Title of publication: Dithieno[2,3-d;2′,3′-d]benzo[2,1-b;3,4-b‘]dithiophene: a novel building-block for a planar copolymer
• Authors of publication: Keerthi, Ashok; An, Cunbin; Li, Mengmeng; Marszalek, Tomasz; Ricciardulli, Antonio Gaetano; Radha, Boya; Alsewailem, Fares D.; Müllen, Klaus; Baumgarten, Martin
• Journal of publication: Polym. Chem.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 8
• Pages of publication: 1545
• a: 22.597 ± 0.002 Å
• b: 8.0328 ± 0.0006 Å
• c: 20.9789 ± 0.0019 Å
• α: 90°
• β: 98.073 ± 0.005°
• γ: 90°
• Cell volume: 3770.3 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0771
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No