Information card for entry 1555014

Structure parameters

• Formula: C38 H32 N2 O6
• Calculated formula: C38 H32 N2 O6
• SMILES: C(#N)c1c(C#N)cc(c(c1)Oc1c(COCC#C)cc(C)cc1COCC#C)Oc1c(cc(C)cc1COCC#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: 12.6219 ± 0.0011 Å
• b: 16.3765 ± 0.0013 Å
• c: 16.6547 ± 0.0014 Å
• α: 90°
• β: 100.607 ± 0.004°
• γ: 90°
• Cell volume: 3383.7 ± 0.5 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: 0.114
• Residual factor for significantly intense reflections: 0.0825
• Weighted residual factors for significantly intense reflections: 0.1806
• Weighted residual factors for all reflections included in the refinement: 0.2071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No