Information card for entry 7055760

Structure parameters

• Formula: C162.5 H199.5 Cl2.5 N10 O12 S8
• Calculated formula: C162.5 H199.5 Cl2.5 N10 O12 S8
• Title of publication: A study of anion binding behaviour of 1,3-alternate thiacalix[4]arene-based receptors bearing urea moieties
• Authors of publication: Rahman, Shofiur; Tomiyasu, Hirotsugu; Kawazoe, Hiroto; Zhao, Jiang-Lin; Cong, Hang; Ni, Xin-Long; Zeng, Xi; Elsegood, Mark R. J.; Warwick, Thomas G.; Teat, Simon J.; Redshaw, Carl; Georghiou, Paris E.; Yamato, Takehiko
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 11
• Pages of publication: 9245
• a: 15.1315 ± 0.0005 Å
• b: 28.8618 ± 0.0011 Å
• c: 35.9491 ± 0.0013 Å
• α: 104.778 ± 0.002°
• β: 94.065 ± 0.002°
• γ: 92.353 ± 0.002°
• Cell volume: 15113.8 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.11
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1629
• Weighted residual factors for all reflections included in the refinement: 0.1848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No