Information card for entry 1551390

Structure parameters

• Formula: C65 H65 N5
• Calculated formula: C65 H65 N5
• SMILES: N#C/C1=C\c2cc(/C(=C/c3cc(/C(=C/c4cc(/C(=C/c5cc(/C(=C/c6cc1cc(c6)C(C)(C)C)C#N)cc(c5)C(C)(C)C)C#N)cc(c4)C(C)(C)C)C#N)cc(c3)C(C)(C)C)C#N)cc(c2)C(C)(C)C
• Title of publication: A pentagonal cyanostar macrocycle with cyanostilbene CH donors binds anions and forms dialkylphosphate [3]rotaxanes
• Authors of publication: Semin Lee; Chun-Hsing Chen; Amar H. Flood
• Journal of publication: Nature Chemistry
• Year of publication: 2013
• Journal volume: 5
• Pages of publication: 704 - 710
• a: 13.52 ± 0.002 Å
• b: 14.217 ± 0.002 Å
• c: 17.557 ± 0.003 Å
• α: 103.495 ± 0.002°
• β: 103.098 ± 0.002°
• γ: 102.405 ± 0.003°
• Cell volume: 3065.8 ± 0.8 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1665
• Residual factor for significantly intense reflections: 0.113
• Weighted residual factors for all reflections: 0.4339
• Weighted residual factors for significantly intense reflections: 0.3528
• Weighted residual factors for all reflections included in the refinement: 0.4339
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No