Information card for entry 1516580

Structure parameters

• Formula: C24 H12 S2
• Calculated formula: C24 H12 S2
• SMILES: s1c2c3c(ccc2)c2cccc4sc5c(c24)c(ccc5)c2cccc1c32
• Title of publication: Heteroatom-bridged tetraphenylenes: synthesis, structures, and properties.
• Authors of publication: Xiong, Xiao-Dong; Deng, Chun-Lin; Peng, Xiao-Shui; Miao, Qian; Wong, Henry N. C.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 12
• Pages of publication: 3252 - 3255
• a: 12.0564 ± 0.0009 Å
• b: 12.1122 ± 0.0009 Å
• c: 12.1107 ± 0.0009 Å
• α: 90°
• β: 110.407 ± 0.001°
• γ: 90°
• Cell volume: 1657.5 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0898
• Residual factor for significantly intense reflections: 0.0875
• Weighted residual factors for significantly intense reflections: 0.2154
• Weighted residual factors for all reflections included in the refinement: 0.2225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No