Information card for entry 1512361

Structure parameters

• Formula: C51 H57 F12 N3 O14 P2
• Calculated formula: C51 H57 F12 N3 O14 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=C1OCc2cc3OCCOCCOCCOCCOc4cc(cc(OCCOCCOCCOCCOc(c3)c2)c4)COC(=O)c2cncc1c2.[n+]12cccc3c1c1[n+](cccc1cc3)CC2
• Title of publication: Three Protocols for the Formation of a [3]Pseudorotaxane via Orthogonal Cryptand-Based Host-Guest Recognition and Coordination-Driven Self-Assembly.
• Authors of publication: Li, Jinying; Wei, Peifa; Wu, Xiujuan; Xue, Min; Yan, Xuzhou
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 19
• Pages of publication: 4984 - 4987
• a: 21.3728 ± 0.0011 Å
• b: 10.8964 ± 0.0006 Å
• c: 25.8063 ± 0.0016 Å
• α: 90°
• β: 90.764 ± 0.005°
• γ: 90°
• Cell volume: 6009.4 ± 0.6 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1272
• Residual factor for significantly intense reflections: 0.0918
• Weighted residual factors for significantly intense reflections: 0.2672
• Weighted residual factors for all reflections included in the refinement: 0.2939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No