Information card for entry 4035008

Structure parameters

• Formula: C34.5 H43.5 N1.5 O6 S
• Calculated formula: C34.5 H43.5 N1.5 O6 S
• Title of publication: Design and Synthesis of Open-Chain Hosts Having a Partial Structure of p-tert-Butylthiacalixarene.
• Authors of publication: Morohashi, Naoya; Nanbu, Kazuki; Sonehara, Hayato; Ogihara, Jun; Shimazaki, Takanori; Hattori, Tetsutaro
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 4
• Pages of publication: 2235 - 2243
• a: 9.6064 ± 0.0019 Å
• b: 18.787 ± 0.004 Å
• c: 19.001 ± 0.004 Å
• α: 73.209 ± 0.003°
• β: 88.784 ± 0.003°
• γ: 88.223 ± 0.003°
• Cell volume: 3281.2 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0834
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1876
• Weighted residual factors for all reflections included in the refinement: 0.1987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No