Information card for entry 1503456

Structure parameters

• Formula: C155 H176 N4 O9
• Calculated formula: C155 H176 N4 O9
• SMILES: O=C(C)C.O=C(C)C.c1(ccc(cc1)COc1ccc(cc1)C(c1ccc(cc1)C(C)(C)C)(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)COc1ccc(cc1)C(c1ccc(cc1)C(C)(C)C)(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C.C1(=O)Nc2c(cc(cc2C)C2(CCCCC2)c2cc(c(c(c2)C)NC(=O)c2cc(cc(c2)OCc2ccccc2)C(=O)Nc2c(cc(cc2C)C2(CCCCC2)c2cc(c(c(c2)C)NC(=O)c2cc1ccc2)C)C)C)C
• Title of publication: Rotaxanes from Tetralactams
• Authors of publication: Gibson, Harry W.; Wang, Hong; Niu, Zhenbin; Slebodnick, Carla; Zhakharov, Lev N.; Rheingold, Arnold L.
• Journal of publication: Macromolecules
• Year of publication: 2012
• Journal volume: 45
• Journal issue: 3
• Pages of publication: 1270
• a: 11.6351 ± 0.0009 Å
• b: 16.2914 ± 0.0012 Å
• c: 20.4165 ± 0.0013 Å
• α: 75.588 ± 0.006°
• β: 87.355 ± 0.006°
• γ: 77.305 ± 0.007°
• Cell volume: 3656.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1877
• Residual factor for significantly intense reflections: 0.1011
• Weighted residual factors for significantly intense reflections: 0.2651
• Weighted residual factors for all reflections included in the refinement: 0.3075
• Goodness-of-fit parameter for all reflections included in the refinement: 0.828
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No