Information card for entry 7052960

Structure parameters

• Common name: Y0907
• Formula: C69 H81 N9 O9
• Calculated formula: C69 H81 N9 O9
• SMILES: O(Cc1nnn(c1)Cc1ccc(cc1)OC)c1c2cc(cc1COCc1c(OCc3nnn(c3)Cc3ccc(cc3)OC)c(cc(c1)C(C)(C)C)COCc1c(OCc3nnn(c3)Cc3ccc(cc3)OC)c(cc(c1)C(C)(C)C)COC2)C(C)(C)C
• Title of publication: Synthesis and inclusion properties of C3-symmetric triazole derivatives based on hexahomotrioxacalix[3]arene
• Authors of publication: Jin, Cheng-Cheng; Kinoshita, Takashi; Cong, Hang; Ni, Xin-Long; Zeng, Xi; Hughes, David L.; Redshaw, Carl; Yamato, Takehiko
• Journal of publication: New Journal of Chemistry
• Year of publication: 2012
• Journal volume: 36
• Journal issue: 12
• Pages of publication: 2580
• a: 29.7377 ± 0.0012 Å
• b: 9.6031 ± 0.0006 Å
• c: 22.5784 ± 0.0009 Å
• α: 90°
• β: 104.967 ± 0.004°
• γ: 90°
• Cell volume: 6229.1 ± 0.5 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1263
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No