Information card for entry 1507001

Structure parameters

• Formula: C50 H78 Cl3 F6 N3 O15.5 P3
• Calculated formula: C50 H78 Cl3 F6 N3 O15.5 P3
• SMILES: P(=O)(OCC)(OCC)NCc1ccc(C[NH2+]Cc2ccc(cc2)CNP(=O)(OCC)OCC)cc1.O1CCOCCOc2ccccc2OCCOCCOCCOc2ccccc2OCC1.[P](F)(F)(F)(F)(F)[F-].C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.OC.O
• Title of publication: Mild and high-yielding syntheses of diethyl phosphoramidate-stoppered [2]rotaxanes.
• Authors of publication: Hung, Wei-Chung; Liao, Kang-Shyang; Liu, Yi-Hung; Peng, Shie-Ming; Chiu, Sheng-Hsien
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 23
• Pages of publication: 4183 - 4186
• a: 56.1718 ± 0.0013 Å
• b: 10.7872 ± 0.0002 Å
• c: 22.9569 ± 0.0006 Å
• α: 90°
• β: 101.543 ± 0.001°
• γ: 90°
• Cell volume: 13629.1 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2418
• Residual factor for significantly intense reflections: 0.1386
• Weighted residual factors for significantly intense reflections: 0.3632
• Weighted residual factors for all reflections included in the refinement: 0.4067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.224
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No