Information card for entry 7241278

Structure parameters

• Formula: C94 H80 N6 O6
• Calculated formula: C94 H80 N6 O6
• SMILES: O=C1N(c2cc3cc(c2)C#CC#Cc2cc4N(C(=O)c5cc6N(C(=O)c7cc(N(CC)C(=O)c(c4)c2)cc(c7)C#CC#Cc2cc(N(CC)C(=O)c4cc(cc(N(C3=O)CC)c4)C#CC#Cc(c6)c5)cc1c2)CC)CC)CC.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Cylindrical macrocyclic compounds synthesized by connecting two bowl-shaped calix[3]aramide moieties: structures and chiroptical properties
• Authors of publication: Sakagami, Ryoko; Saito, Yuuki; Mori, Ryuichi; Satake, Misa; Okayasu, Misaki; Kikkawa, Shoko; Hikawa, Hidemasa; Azumaya, Isao
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 57
• Pages of publication: 34549 - 34555
• a: 13.24395 ± 0.00006 Å
• b: 15.4088 ± 0.00009 Å
• c: 18.44394 ± 0.00011 Å
• α: 90°
• β: 90.3886 ± 0.0005°
• γ: 90°
• Cell volume: 3763.83 ± 0.04 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No