Information card for entry 1554687

Structure parameters

• Formula: C52 H57.5 N4.5 O7
• Calculated formula: C51 H56 N4 O7
• SMILES: O1CCOCCOCCOCCOc2c(NCc3nc(ccc3)CNc3c1cccc3)cccc2.O(c1cc(OC)cc(c1)CNCc1c2ccccc2cc2ccccc12)C
• Title of publication: Water-compatible fluorescent [2]rotaxanes for Au3+ detection and bioimaging
• Authors of publication: Chan, Sing-Ming; Tang, Fung-Kit; Kwan, Chak-Shing; Lam, Ching-Yau; Hau, Sam C. K.; Leung, Ken Cham-Fai
• Journal of publication: Materials Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 3
• Journal issue: 11
• Pages of publication: 2388
• a: 15.215 ± 0.005 Å
• b: 14.04 ± 0.005 Å
• c: 23.048 ± 0.008 Å
• α: 90°
• β: 100.849 ± 0.006°
• γ: 90°
• Cell volume: 4835 ± 3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• 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: 0.0866
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.2199
• Weighted residual factors for all reflections included in the refinement: 0.2441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No