Information card for entry 7233580

Structure parameters

• Formula: C12 H13 Br2 N3 S2
• Calculated formula: C12 H13 Br2 N3 S2
• SMILES: Brc1sc2c3sc(Br)nc3n(c2n1)CCCCCC
• Title of publication: Pyrrole[3,2-d:4,5-d']bisthiazole-bridged bis(naphthalene diimide)s as electron-transport materials
• Authors of publication: Yulia A. Getmanenko; Sanjeev Singh; Bhupinder Sandhu; Cheng-Yin Wang; Tatiana Timofeeva; Bernard Kippelen; Seth R. Marder
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2014
• Journal volume: 2
• Pages of publication: 124 - 131
• a: 8.3182 ± 0.0006 Å
• b: 19.0237 ± 0.0012 Å
• c: 10.5572 ± 0.0007 Å
• α: 90°
• β: 108.03 ± 0.001°
• γ: 90°
• Cell volume: 1588.57 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No