Information card for entry 7101365

Structure parameters

• Formula: C74 H96 Cl5 F6 N6 O20 P
• Calculated formula: C74 H96 Cl5 F6 N6 O20 P
• SMILES: O=C1NCCOc2ccc(cc2)OCCOCCOCC=CCOCCOCCOc2ccc(cc2)OCCNC(=O)c2cc1c[n+](c2)C.O=C1NCCOc2ccc(cc2)OCCOCCOCC=CCOCCOCCOc2ccc(cc2)OCCNC(=O)c2cc1c[n+](c2)C.[Cl-].[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl.C(Cl)Cl
• Title of publication: Anion Templated Double Cyclization Assembly of a Chloride Selective [2]Catenane
• Authors of publication: P. D. Beer; Andrew R. Cowley; Ka-Yuen Ng.
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 35
• a: 21.5488 ± 0.0019 Å
• b: 13.3481 ± 0.0009 Å
• c: 27.62 ± 0.003 Å
• α: 90°
• β: 92.313 ± 0.007°
• γ: 90°
• Cell volume: 7938 ± 1.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Sample thermal history: The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis.
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for all reflections: 0.0988
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 1.54248 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No