Information card for entry 7153008

Structure parameters

• Common name: Compound partial-cone-2
• Formula: C51 H68 N6 O7
• Calculated formula: C51 H68 N6 O7
• SMILES: O(c1c2cc(cc1COCc1c(OCc3n(C)ccn3)c(cc(c1)C(C)(C)C)COCc1c(OCc3n(C)ccn3)c(cc(c1)C(C)(C)C)COC2)C(C)(C)C)Cc1n(C)ccn1.O
• Title of publication: Tri-substituted hexahomotrioxacalix[3]arene derivatives bearing imidazole units: synthesis and extraction properties for cations and chromate anions.
• Authors of publication: Ni, Xin-Long; Jin, Cheng-Cheng; Jiang, Xue-Kai; Takimoto, Masashi; Rahman, Shofiur; Zeng, Xi; Hughes, David L.; Redshaw, Carl; Yamato, Takehiko
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 33
• Pages of publication: 5435 - 5442
• a: 20.7295 ± 0.0017 Å
• b: 12.6213 ± 0.0004 Å
• c: 37.718 ± 0.003 Å
• α: 90°
• β: 100.908 ± 0.006°
• γ: 90°
• Cell volume: 9690 ± 1.2 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1023
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No