Information card for entry 7239484

Structure parameters

• Formula: C42 H53 N3 O2 S4
• Calculated formula: C42 H44 N3 O2 S4
• Title of publication: Regioselective synthesis of 1,2- and 1,3-diaminothiacalix[4]arenes via nucleophilic aromatic substitution and their X-ray structures
• Authors of publication: Katagiri, Hiroshi; Tanaka, Shinya; Ohkubo, Kazuya; Akahira, Yuki; Morohashi, Naoya; Iki, Nobukiho; Hattori, Tetsutaro; Miyano, Sotaro
• Journal of publication: RSC Advances
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 19
• Pages of publication: 9608
• a: 15.3887 ± 0.0016 Å
• b: 15.3887 ± 0.0016 Å
• c: 17.563 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4159.1 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1247
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.2036
• Weighted residual factors for all reflections included in the refinement: 0.2528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No