Information card for entry 4513214

Structure parameters

• Formula: C28 H18 N4 O2 S2
• Calculated formula: C28 H18 N4 O2 S2
• SMILES: s1c(/N=C/c2c(O)c(c3c(c2)cccc3)c2c3ccccc3cc(c2O)/C=N/c2sccn2)ncc1
• Title of publication: Synthesis and Molecular Structures of BINOL Complexes: An STM Investigation of 2D Self-Assembly
• Authors of publication: Zeng, Xianghua; Chang, Shaoqing; Deng, Ke; Zhang, Junyong; Sun, Hongbin; Zeng, Qingdao; Xie, Jingli
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 3096
• a: 6.8359 ± 0.0003 Å
• b: 15.6377 ± 0.0009 Å
• c: 22.493 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2404.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1794
• Residual factor for significantly intense reflections: 0.0946
• Weighted residual factors for significantly intense reflections: 0.2627
• Weighted residual factors for all reflections included in the refinement: 0.3166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No