Information card for entry 7219368

Structure parameters

• Formula: C72.5 H87.5 Cl1.5 N11 O15 S4
• Calculated formula: C68.5 H81.5 Cl1.5 N9 O15 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: 17.798 ± 0.001 Å
• b: 26.787 ± 0.0016 Å
• c: 32.552 ± 0.002 Å
• α: 90°
• β: 96.384 ± 0.004°
• γ: 90°
• Cell volume: 15423.1 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1114
• Residual factor for significantly intense reflections: 0.0863
• Weighted residual factors for significantly intense reflections: 0.265
• Weighted residual factors for all reflections included in the refinement: 0.2937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No