Information card for entry 1574688

Structure parameters

• Formula: C50 H32 B2 F8 N4 O2 Pd
• Calculated formula: C50 H32 B1.5 F6 N4 O2 Pd
• SMILES: [B](F)(F)(F)[F-].[B](F)(F)(F)[F-].c1c2[n]3c4c(c5c6c(ccc5)ccc5c7cc(c8c9c(c%10c%11c(ccc%10)ccc2[n]%11[Pd]3([n]79)[n]65)ccc8)c2ccc(cc2)OC)cccc4c1c1ccc(cc1)OC
• 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: 20.0536 ± 0.0001 Å
• b: 20.0536 ± 0.0001 Å
• c: 24.3689 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9799.88 ± 0.11 ų
• Cell temperature: 93.15 K
• Ambient diffraction temperature: 93.15 K
• Number of distinct elements: 7
• Space group number: 130
• Hermann-Mauguin space group symbol: P 4/n c c :2
• Hall space group symbol: -P 4a 2ac
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No