Information card for entry 1504178

Structure parameters

• Formula: C79 H95 F12 N7 O16 P2
• Calculated formula: C79 H95 F12 N7 O16 P2
• SMILES: O1c2cc3C4(c5cc6OCCOCCOCCOc7cc8C9(c%10cc(OCCOCCOCC1)c1OCCOCCOCCOc2cc3C(c5cc6OCCOCCOCCOc7cc8C(c%10c1)(CC9)C)(CC4)C)C)C.[N](#N)c1ccc(Cc2ccc([N]#N)cc2)cc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(C)#N.N#CC.N#CC
• Title of publication: A molecular cage that selectively complexes three different guests in solution.
• Authors of publication: Yen, Ming-Liang; Chen, Nai-Chia; Lai, Chien-Chen; Liu, Yi-Hung; Peng, Shie-Ming; Chiu, Sheng-Hsien
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 20
• Pages of publication: 4604 - 4607
• a: 14.3156 ± 0.0007 Å
• b: 15.2385 ± 0.0008 Å
• c: 21.0682 ± 0.0011 Å
• α: 86.801 ± 0.003°
• β: 82.424 ± 0.003°
• γ: 66.377 ± 0.003°
• Cell volume: 4174.1 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2792
• Residual factor for significantly intense reflections: 0.1193
• Weighted residual factors for significantly intense reflections: 0.2629
• Weighted residual factors for all reflections included in the refinement: 0.3252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.39
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No