Information card for entry 1555013

Structure parameters

• Formula: C147 H132 N16 O27 Zn
• Calculated formula: C147 H132 N16 O27 Zn
• SMILES: c12c3c(c4n1[Zn]15([n]6c(c7c(c6N=c6n1c(=Nc1[n]5c(=N2)c2c1nc(c(n2)Oc1c(cc(C)cc1COCC#C)COCC#C)Oc1c(COCC#C)cc(C)cc1COCC#C)c1c6nc(c(n1)Oc1c(COCC#C)cc(C)cc1COCC#C)Oc1c(cc(cc1COCC#C)C)COCC#C)nc(c(Oc1c(cc(cc1COCC#C)C)COCC#C)n7)Oc1c(cc(cc1COCC#C)C)COCC#C)=N4)[OH]C)nc(c(n3)Oc1c(COCC#C)cc(C)cc1COCC#C)Oc1c(cc(cc1COCC#C)C)COCC#C.OC.OC
• 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: 23.94 ± 0.011 Å
• b: 28.05 ± 0.013 Å
• c: 23.991 ± 0.011 Å
• α: 90°
• β: 119.85 ± 0.008°
• γ: 90°
• Cell volume: 13973 ± 11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1687
• Residual factor for significantly intense reflections: 0.1287
• Weighted residual factors for significantly intense reflections: 0.3375
• Weighted residual factors for all reflections included in the refinement: 0.3647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.259
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No