Information card for entry 1574687

Structure parameters

• Formula: C30 H17 Br N2 O3 S
• Calculated formula: C30 H17 Br N2 O3 S
• Title of publication: iso-TEtraQuinoline (i-TEQ): an inherently chiral N4 macrocyclic quinoline tetramer
• Authors of publication: Yagami, Ryota; Xu, Wei; Kobayashi, Toi; Nagata, Yuuya; Kumagai, Naoya
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 24
• Pages of publication: 10714 - 10721
• a: 12.364 ± 0.0001 Å
• b: 35.4478 ± 0.0002 Å
• c: 13.1495 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5763.12 ± 0.07 ų
• Cell temperature: 93.15 K
• Ambient diffraction temperature: 93.15 K
• Number of distinct elements: 6
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.0964
• Residual factor for significantly intense reflections: 0.0888
• Weighted residual factors for significantly intense reflections: 0.2416
• Weighted residual factors for all reflections included in the refinement: 0.2487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No