Information card for entry 7225086

Structure parameters

• Formula: C63 H61 Cl3 O4 S4
• Calculated formula: C63 H61 Cl3 O4 S4
• Title of publication: “Clickable” thiacalix[4]arene derivatives bearing polymerizable 1,3-butadiyne fragments: synthesis and incorporation into polydiacetylene vesicles.
• Authors of publication: Burilov, Vladimir; Valiyakhmetova, Alsu; Mironova, Diana; Safiullin, Roman; Kadirov, Marsil; Ivshin, Kamil; Kataeva, Olga; Solovieva, Svetlana; Antipin, Igor S.
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 12.3272 ± 0.0011 Å
• b: 12.9232 ± 0.0011 Å
• c: 19.308 ± 0.0016 Å
• α: 86.148 ± 0.003°
• β: 81.088 ± 0.003°
• γ: 80.14 ± 0.003°
• Cell volume: 2991.3 ± 0.4 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1053
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.2278
• Weighted residual factors for all reflections included in the refinement: 0.2655
• Goodness-of-fit parameter for all reflections included in the refinement: 0.901
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No