Information card for entry 1516585

Structure parameters

• Formula: C36 H22 N2
• Calculated formula: C36 H22 N2
• SMILES: c1cc2c3cccc4c3c3c(c5c6c2c(c1)n(c1ccccc1)c6ccc5)cccc3n4c1ccccc1
• 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: 18.0254 ± 0.0013 Å
• b: 10.3777 ± 0.0008 Å
• c: 12.614 ± 0.0009 Å
• α: 90°
• β: 101.085 ± 0.001°
• γ: 90°
• Cell volume: 2315.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No