Information card for entry 1555017

Structure parameters

• Formula: C36 H30 N4 O6
• Calculated formula: C36 H30 N4 O6
• SMILES: O(CC#C)Cc1c(Oc2c(nc(c(C#N)n2)C#N)Oc2c(COCC#C)cc(C)cc2COCC#C)c(cc(c1)C)COCC#C
• Title of publication: Dual-directional alkyne-terminated macrocycles: Enroute to non-aggregating molecular platforms
• Authors of publication: Husain, Ali; Ganesan, Asaithampi; Ghazal, Basma; Durmuş, Mahmut; Zhang, Xian-Fu; Makhseed, Saad
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 18
• Pages of publication: 3192
• a: 12.8709 ± 0.0004 Å
• b: 15.6947 ± 0.0004 Å
• c: 16.5272 ± 0.0005 Å
• α: 90°
• β: 92.507 ± 0.002°
• γ: 90°
• Cell volume: 3335.38 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.1505
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1979
• Weighted residual factors for all reflections included in the refinement: 0.2596
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No