Information card for entry 7054447

Structure parameters

• Formula: C51 H68 N4 O7 S4
• Calculated formula: C51 H68 N4 O7 S4
• Title of publication: Synthesis and evaluation of a novel ionophore based on a thiacalix[4]arene derivative bearing imidazole units
• Authors of publication: Zhao, Jiang-Lin; Tomiyasu, Hirotsugu; Ni, Xin-Long; Zeng, Xi; Elsegood, Mark R. J.; Redshaw, Carl; Rahman, Shofiur; Georghiou, Paris E.; Yamato, Takehiko
• Journal of publication: New J. Chem.
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 12
• Pages of publication: 6041
• a: 13.2947 ± 0.0005 Å
• b: 21.6351 ± 0.0009 Å
• c: 37.7271 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10851.5 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0725
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No