Information card for entry 4120546

Structure parameters

• Formula: C84 H112 S6
• Calculated formula: C84 H112 S6
• SMILES: c12c(c(c(C#Cc3c(c(c(s3)C=Cc3sc(c(c3CCCC)CCCC)C#Cc3c(c(c(C#Cc4c(c(c(s4)C=Cc4sc(C#C2)c(c4CCCC)CCCC)CCCC)CCCC)s3)CCCC)CCCC)CCCC)CCCC)s1)CCCC)CCCC
• Title of publication: Multifunctional π-Expanded Macrocyclic Oligothiophene 6-Mers and Related Macrocyclic Oligomers.
• Authors of publication: Iyoda, Masahiko; Tanaka, Keita; Shimizu, Hideyuki; Hasegawa, Masashi; Nishinaga, Tohru; Nishiuchi, Tomohiko; Kunugi, Yoshihito; Ishida, Takayuki; Otani, Hiroyuki; Sato, Hiroyasu; Inukai, Koji; Tahara, Kazukuni; Tobe, Yoshito
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 6
• Pages of publication: 2389 - 2396
• a: 13.769 ± 0.005 Å
• b: 18.431 ± 0.012 Å
• c: 16.014 ± 0.006 Å
• α: 90°
• β: 109.913 ± 0.005°
• γ: 90°
• Cell volume: 3821 ± 3 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for all reflections included in the refinement: 0.0552
• Goodness-of-fit parameter for all reflections included in the refinement: 0.87
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No