Information card for entry 1563646

Structure parameters

• Formula: C33 H24 N6
• Calculated formula: C33 H24 N6
• SMILES: n1c(nc(nc1Nc1c2c(ccc1)cccc2)Nc1c2c(ccc1)cccc2)Nc1c2c(cccc2)ccc1
• 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: 15.2765 ± 0.0007 Å
• b: 7.2467 ± 0.0003 Å
• c: 24.6245 ± 0.0012 Å
• α: 90°
• β: 91.077 ± 0.004°
• γ: 90°
• Cell volume: 2725.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No