Information card for entry 7060912

Structure parameters

• Formula: C128 H146 Cl4 N10 O8 S10
• Calculated formula: C128 H146 Cl4 N10 O8 S10
• Title of publication: Allosteric binding properties of a 1,3-alternate thiacalix[4]arene-based receptor having phenylthiourea and 2-pyridylmethyl moieties on opposite faces
• Authors of publication: Rahman, Shofiur; Tomiyasu, Hirotsugu; Wang, Chuan-Zeng; Georghiou, Paris E.; Alodhayb, Abdullah; Carpenter-Warren, Cameron L.; Elsegood, Mark R. J.; Teat, Simon J.; Redshaw, Carl; Yamato, Takehiko
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 41
• Pages of publication: 19235 - 19243
• a: 26.9078 ± 0.001 Å
• b: 27.1717 ± 0.0011 Å
• c: 34.4369 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 25177.9 ± 1.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No