Information card for entry 1554694

Structure parameters

• Formula: C260 H202 Cu4 N16 O23
• Calculated formula: C260 H202 Cu4 N16 O23
• SMILES: c12c3c4cc5c1OCOc1c6c7c(cc1C5CC(C)C)C(c1c(c5c8c(c1)C(c1c(c(c(c(c1)C4CC)OCO3)c1ccc(cc1)c1c[n]3c(cc1)c1[n](c(c4ccc(cc4)OC)ccc1)[Cu]13[n]3c(ccc(c4ccc(c9c%10c%11cc%12c9OCOc9c(c%13c(cc9C%12CC(C)C)C(c9c(c(c%12c(c9)C(c9c(c(c(c(c9)C%11CC(C)C)OCO%10)c9ccc(cc9)c9ccc%10[n](c9)[Cu]9([n]%11c(ccc(c%14ccc5cc%14)c%11)c5cccc([n]95)c5ccc(cc5)OC)[n]5c%10cccc5c5ccc(OC)cc5)OCO%12)C)c5ccc(cc5)c5c[n](ccc5)[Cu]([n]5cc(c9ccc6cc9)ccc5)([NH3])[NH3])OCO%13)CC)c5ccc(cc5)c5ccc6[n](c5)[Cu]5([n]9c(ccc(c%10ccc2cc%10)c9)c2cccc([n]52)c2ccc(cc2)O)[n]2c6cccc2c2ccc(cc2)OC)cc4)c3)c2cccc([n]12)c1ccc(OC)cc1)OCO8)CCC)OCO7)CC(C)C
• Title of publication: Tunable enforced cavities inside self-assembled capsules
• Authors of publication: Maehara, Takeshi; Sekiya, Ryo; Harada, Kentaro; Haino, Takeharu
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 1561
• a: 38.372 ± 0.011 Å
• b: 43.842 ± 0.012 Å
• c: 41.771 ± 0.012 Å
• α: 90°
• β: 101.834 ± 0.003°
• γ: 90°
• Cell volume: 68778 ± 3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.4241
• Residual factor for significantly intense reflections: 0.2119
• Weighted residual factors for significantly intense reflections: 0.4543
• Weighted residual factors for all reflections included in the refinement: 0.5367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No