Information card for entry 4035007

Structure parameters

• Formula: C33 H42 N2 O6 S
• Calculated formula: C33 H42 N2 O6 S
• SMILES: c1(c(cc(cc1CC(=O)[O-])C(C)(C)C)Sc1c(c(cc(c1)C(C)(C)C)CC(=O)O)O)O.c1(ccc(cc1)C)[NH3+].CC#N
• 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: 9.674 ± 0.0008 Å
• b: 9.764 ± 0.0009 Å
• c: 18.3344 ± 0.0016 Å
• α: 75.149 ± 0.001°
• β: 80.115 ± 0.001°
• γ: 77.802 ± 0.001°
• Cell volume: 1623.5 ± 0.2 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: 0.051
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No