Information card for entry 7219367

Structure parameters

• Formula: C69.5 H86.5 Cl4.5 N6 O11.5 S4
• Calculated formula: C68.5 H84.5 Cl1.5 N6 O11.5 S4
• Title of publication: Positive and negative allosteric effects of thiacalix[4]arene-based receptors having urea and crown‒ether moieties
• Authors of publication: Tomiyasu, Hirotsugu; Zhao, Jiang-Lin; Ni, Xin-Long; zeng, xi; Elsegood, Mark Robert James; Jones, Beth; Redshaw, Carl; Teat, Simon; Yamato, Takehiko
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 18.8935 ± 0.0013 Å
• b: 23.9302 ± 0.0016 Å
• c: 33.589 ± 0.002 Å
• α: 90°
• β: 91.5063 ± 0.0012°
• γ: 90°
• Cell volume: 15181.2 ± 1.7 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0908
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1578
• Weighted residual factors for all reflections included in the refinement: 0.1732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No