Information card for entry 4026142

Structure parameters

• Formula: C36 H32 N4
• Calculated formula: C36 H32 N4
• SMILES: N1=CC=Nc2cc3ccc2CCc2cc(N=CC=Nc4c5ccc(c4)CCc4c1cc(cc4)CC5)c(cc2)CC3
• Title of publication: Synthesis of Cyclophanes with Planar and Helical Chirality
• Authors of publication: Xiao Liu; Yudao Ma; Wenzeng Duan; Fuyan He; Lei Zhao; Chun Song
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 1953 - 1956
• a: 7.186 ± 0.0007 Å
• b: 14.0335 ± 0.0015 Å
• c: 13.235 ± 0.0014 Å
• α: 90°
• β: 94.498 ± 0.002°
• γ: 90°
• Cell volume: 1330.6 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No