Information card for entry 7202282

Structure parameters

• Formula: C16 H9 N3 S2
• Calculated formula: C16 H9 N3 S2
• SMILES: s1c2ccccc2nc2[nH]c3nc4ccccc4sc3c12
• Title of publication: 6H-Pyrrolo[3,2-b:4,5-b′]bis[1,4]benzothiazines: facilely synthesized semiconductors for organic field-effect transistors
• Authors of publication: Hong, Wei; Wei, Zhongming; Xi, Hongxia; Xu, Wei; Hu, Wenping; Wang, Quanrui; Zhu, Daoben
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2008
• Journal volume: 18
• Journal issue: 40
• Pages of publication: 4814
• a: 4.7896 ± 0.001 Å
• b: 23.389 ± 0.005 Å
• c: 11.493 ± 0.002 Å
• α: 90°
• β: 97.35 ± 0.03°
• γ: 90°
• Cell volume: 1276.9 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• 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: 0.0926
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No