Information card for entry 7054446

Structure parameters

• Formula: C60 H72 N8 O4 S4
• Calculated formula: C60 H72 N8 O4 S4
• SMILES: c1(c2Sc3c(c(cc(c3)C(C)(C)C)Sc3c(c(cc(c3)C(C)(C)C)Sc3c(c(cc(c3)C(C)(C)C)Sc1cc(c2)C(C)(C)C)OCc1n(ccn1)C)OCc1n(ccn1)C)OCc1n(ccn1)C)OCc1n(ccn1)C
• 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: 19.53 ± 0.002 Å
• b: 19.53 ± 0.002 Å
• c: 15.3376 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5850.1 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0789
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No