Information card for entry 1504767

Structure parameters

• Formula: C82 H77 N3 O3
• Calculated formula: C82 H77 N3 O3
• SMILES: c12ccc(N(C(=O)c3ccc(cc3)C#Cc3ccc(N(C(=O)c4ccc(C#Cc5ccc(N(C(=O)c6ccc(cc6)C#C2)CCC)cc5)cc4)CCC)cc3)CCC)cc1.c1c(cccc1)C.c1(ccccc1)C.c1c(C)cccc1.c1(ccccc1)C
• Title of publication: One-pot synthesis of cyclic triamides with a triangular cavity from trans-stilbene and diphenylacetylene monomers.
• Authors of publication: Yokoyama, Akihiro; Maruyama, Takurou; Tagami, Kei; Masu, Hyuma; Katagiri, Kosuke; Azumaya, Isao; Yokozawa, Tsutomu
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 15
• Pages of publication: 3207 - 3210
• a: 20.473 ± 0.012 Å
• b: 8.427 ± 0.005 Å
• c: 43.282 ± 0.019 Å
• α: 90°
• β: 118.19 ± 0.02°
• γ: 90°
• Cell volume: 6582 ± 6 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1635
• Residual factor for significantly intense reflections: 0.1187
• Weighted residual factors for significantly intense reflections: 0.3111
• Weighted residual factors for all reflections included in the refinement: 0.3357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No