Information card for entry 4028768

Structure parameters

• Formula: C44 H68 F12 N2 O16 P2
• Calculated formula: C44 H68 F12 N2 O16 P2
• SMILES: O(C)c1cc(OC)cc(c1)C[NH2+]Cc1cc2OCCOCCOCCOc3cc(cc(OCCOCCOCCOc(c2)c1)c3)C[NH2+]Cc1cc(OC)cc(OC)c1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O.O.O.O
• Title of publication: Construction of Hetero[n]rotaxanes by Use of Polyfunctional Rotaxane Frameworks
• Authors of publication: Ziyong Li; Guoxing Liu; Wen Xue; Di Wu; Ying-Wei Yang; Jishan Wu; Sheng Hua Liu; Juyoung Yoon; Jun Yin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 11560 - 11570
• a: 8.013 ± 0.005 Å
• b: 27.362 ± 0.016 Å
• c: 25.684 ± 0.014 Å
• α: 90°
• β: 106.062 ± 0.017°
• γ: 90°
• Cell volume: 5411 ± 6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.2784
• Residual factor for significantly intense reflections: 0.2424
• Weighted residual factors for significantly intense reflections: 0.5717
• Weighted residual factors for all reflections included in the refinement: 0.583
• Goodness-of-fit parameter for all reflections included in the refinement: 2.209
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No