Information card for entry 7059158

Structure parameters

• Chemical name: Trimer Trip
• Formula: C232 H458 F6 N36 Na12 O217 S12
• Calculated formula: C232 H224 F6 N36 O70 S12
• SMILES: C12c3ccccc3C(c3ccccc13)c1c2c(OCCCS(=O)(=O)[O-])c2CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8Cc9c(OCCCS(=O)(=O)[O-])c%10C%11c%12c(C(c%13c%11cccc%13)c%10c(OCCCS(=O)(=O)[O-])c9CN9C(=O)N(CN%10C(=O)N(CN%11C(=O)N(Cc2c1OCCCS(=O)(=O)[O-])C3(C)C4%11C)C5C6%10)C7(C89C)C)cccc%12.C12c3ccccc3C(c3ccccc13)c1c2c(c2c(c1OCCCS(=O)(=O)[O-])CN1C(=O)N3CN4C(N5CN6C(N7Cc8c(c9C%10c%11c(C(c%12c%10cccc%12)c9c(c8CN8C(=O)N(CN9C(=O)N(CN%10C(=O)N(C2)C1(C)C3%10C)C4C59)C6(C78C)C)OCCCS(=O)(=O)[O-])cccc%11)OCCCS(=O)(=O)[O-])=O)=O)OCCCS(=O)(=O)[O-].C(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])CCCOc1c2C3c4c(C(c5c3cccc5)c2c(OCCCS(=O)(=O)[O-])c2CN3C(=O)N5CN6C(=O)N7CN8C(=O)N9Cc%10c(OCCCS(=O)(=O)[O-])c%11C%12c%13ccccc%13C(c%13ccccc%12%13)c%11c(OCCCS(=O)(=O)[O-])c%10CN%10C(=O)N(CN%11C(N(CN%12C(N(Cc12)C3(C)C5%12C)=O)C6C7%11)=O)C8(C9%10C)C)cccc4.C(C(=O)[O-])(F)(F)F
• Title of publication: Triptycene walled glycoluril trimer: synthesis and recognition properties
• Authors of publication: Ndendjio, Sandra Zebaze; Liu, Wenjin; Yvanez, Nicolas; Meng, Zihui; Zavalij, Peter Y.; Isaacs, Lyle
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 2
• Pages of publication: 338 - 345
• a: 29.369 ± 0.002 Å
• b: 29.369 ± 0.002 Å
• c: 50.089 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 43204 ± 5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.099
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.286
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No