Information card for entry 4131960

Structure parameters

• Formula: C171.33333 H144.66667 Cl6.66667 N8 O24
• Calculated formula: C171.333 H144.667 Cl6.66667 N8 O24
• SMILES: C1N=Cc2c(c(cc(c2)C#Cc2cccc3c2ccc2c3c3c(cc2)ccc2c3c3c(cc2)c(ccc3)C#Cc2cc(c(c(c2)C=NCCN2CCN=Cc3cc(C#Cc4c5c(c6c7c8c9cccc(C#Cc%10cc(c(O)c(C=NCCN(C1)CCN=Cc1c(O)c(cc(c1)C#Cc1cccc%11c1ccc1c%11c%11c(cc1)ccc1c%11c%11c(cc1)c(ccc%11)C#Cc1cc(c(O)c(c1)C=NCC2)C(C)(C)C)C(C)(C)C)c%10)C(C)(C)C)c9ccc8ccc7ccc6cc5)ccc4)cc(c3O)C(C)(C)C)O)C(C)(C)C)C(C)(C)C)O.ClCCl.ClCCl.O.O.O.O.O.O.O.O.O.ClCCl.O.ClCCl.O.O.O.O.O.O.O.O
• Title of publication: Chiral Organic Cages with a Triple-Stranded Helical Structure Derived from Helicene.
• Authors of publication: Malik, Abaid Ullah; Gan, Fuwei; Shen, Chengshuo; Yu, Na; Wang, Ruibin; Crassous, Jeanne; Shu, Mouhai; Qiu, Huibin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 8
• Pages of publication: 2769 - 2772
• a: 47.641 ± 0.003 Å
• b: 21.1704 ± 0.001 Å
• c: 27.0403 ± 0.0012 Å
• α: 90°
• β: 94.904 ± 0.003°
• γ: 90°
• Cell volume: 27172 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1669
• Residual factor for significantly intense reflections: 0.1513
• Weighted residual factors for significantly intense reflections: 0.3637
• Weighted residual factors for all reflections included in the refinement: 0.3891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No