Information card for entry 1514898

Structure parameters

• Formula: C30 H35 Br2 N3 O4 S2
• Calculated formula: C30 H35 Br2 N3 O4 S2
• SMILES: Brc1c2c(c(c3ccc(c4c3nn(CCCCCCCCCCCC)n4)c3c4c(c(Br)s3)OCCO4)s1)OCCO2
• Title of publication: Solution-processable blue-to-transmissive electrochromic benzotriazole-containing conjugated polymers
• Authors of publication: Neo, Wei Teng; Loo, Lee May; Song, Jing; Wang, Xiaobai; Cho, Ching Mui; On Chan, Hardy Sze; Zong, Yun; Xu, Jianwei
• Journal of publication: Polymer Chemistry
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 17
• Pages of publication: 4663
• a: 15.9739 ± 0.0006 Å
• b: 13.3946 ± 0.0004 Å
• c: 15.1964 ± 0.0005 Å
• α: 90°
• β: 108.737 ± 0.001°
• γ: 90°
• Cell volume: 3079.16 ± 0.18 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0694
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No