Information card for entry 4118170

Structure parameters

• Formula: C112 H127 N13 O3 S
• Calculated formula: C112 H127 N13 O3 S
• SMILES: c12C(c3ccc([C@@]4(c5ccc([nH]5)C(c5ccc([C@](c([nH]2)cc1)(c1ccc(cc1)C#CC#Cc1ccc([C@]2(c6ccc(C(C)(C)c7[nH]c([C@](c8ccc(cc8)C#CC#Cc8ccc4cc8)(C)c4ccc(C(c8ccc2[nH]8)(C)C)[nH]4)cc7)[nH]6)C)cc1)C)[nH]5)(C)C)C)[nH]3)(C)C.c1c(cc(cn1=O)C(=O)NCC)C(=O)NCC.[N+](CCCC)(CCCC)(CCCC)CCCC.N#C[S-]
• Title of publication: Polyatomic Anion Assistance in the Assembly of [2]Pseudorotaxanes
• Authors of publication: Virginia Valderrey; Eduardo C. Escudero-Adán; Pablo Ballester
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 10733 - 10736
• a: 20.4048 ± 0.0018 Å
• b: 24.623 ± 0.002 Å
• c: 21.1059 ± 0.0017 Å
• α: 90°
• β: 110.876 ± 0.003°
• γ: 90°
• Cell volume: 9908.1 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.2779
• Residual factor for significantly intense reflections: 0.1373
• Weighted residual factors for significantly intense reflections: 0.3502
• Weighted residual factors for all reflections included in the refinement: 0.4406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No