Information card for entry 7102181

Structure parameters

• Formula: C74.5 H78 F18 N3 Na O7 P5
• Calculated formula: C74.5 H78 F18 N3 Na O7 P5
• Title of publication: A [2]rotaxane-based (1)H NMR spectroscopic probe for the simultaneous identification of physiologically important metal ions in solution.
• Authors of publication: Chen, Nai-Chia; Huang, Po-Yi; Lai, Chien-Chen; Liu, Yi-Hung; Wang, Yu; Peng, Shie-Ming; Chiu, Sheng-Hsien
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 40
• Pages of publication: 4122 - 4124
• a: 10.2597 ± 0.0002 Å
• b: 14.8941 ± 0.0002 Å
• c: 26.3207 ± 0.0004 Å
• α: 86.374 ± 0.001°
• β: 82.008 ± 0.001°
• γ: 77.48 ± 0.001°
• Cell volume: 3885.98 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1548
• Residual factor for significantly intense reflections: 0.1196
• Weighted residual factors for significantly intense reflections: 0.3203
• Weighted residual factors for all reflections included in the refinement: 0.3381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.751
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No