Information card for entry 1563647

Structure parameters

• Formula: C21 H18 N6
• Calculated formula: C21 H18 N6
• SMILES: c1(nc(nc(n1)Nc1ccccc1)Nc1ccccc1)Nc1ccccc1
• Title of publication: Symmetry breaking-induced double-strand helices in H-bonded coassembly.
• Authors of publication: Liang, Juncong; Liang, Junhui; Hao, Aiyou; Xing, Pengyao
• Journal of publication: Nanoscale
• Year of publication: 2021
• Journal volume: 13
• Journal issue: 30
• Pages of publication: 12929 - 12937
• a: 11.7863 ± 0.0014 Å
• b: 24.768 ± 0.003 Å
• c: 28.259 ± 0.003 Å
• α: 112.963 ± 0.003°
• β: 96.27 ± 0.003°
• γ: 103.206 ± 0.003°
• Cell volume: 7211.6 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3552
• Residual factor for significantly intense reflections: 0.1506
• Weighted residual factors for significantly intense reflections: 0.3029
• Weighted residual factors for all reflections included in the refinement: 0.3853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.329
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No