Information card for entry 1505440

Structure parameters

• Formula: C68.5 H76.5 F12 N4 O16.25 P2
• Calculated formula: C69.54 H69 F12 N4 O16.07 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=C1N2C(=O)c3c1cc1C(=O)N(C(=O)c1c3)Cc1ccc(cc1)C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1ccc(cc1)C2.O1c2ccc(OCCOCCOCCOCCOc3ccc(OCCOCCOCCOCC1)cc3)cc2.O=C(C)C.O.O
• Title of publication: Templated synthesis of desymmetrized [2]catenanes with excellent translational selectivity.
• Authors of publication: Liu, Yi; Klivansky, Liana M.; Khan, Saeed I.; Zhang, Xiyun
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 13
• Pages of publication: 2577 - 2580
• a: 13.711 ± 0.001 Å
• b: 38.401 ± 0.003 Å
• c: 26.934 ± 0.002 Å
• α: 90°
• β: 90.402 ± 0.001°
• γ: 90°
• Cell volume: 14180.8 ± 1.8 ų
• Cell temperature: 179.2 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: 0.1592
• Residual factor for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 2.902
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No