Information card for entry 1503267

Structure parameters

• Formula: C107.5 H103.5 N10.5 O8.5
• Calculated formula: C100 H88 N6 O6
• SMILES: [O-]C1=C(c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)C(=O)C1=C1C=CC(=[N+](Cc2ccccc2)Cc2ccccc2)C=C1.O=C1NCc2c3c(c(CNC(=O)c4cc(cc(C(=O)NCc5c6c(c(CNC(=O)c7cc(cc1c7)C(C)(C)C)c1c5cccc1)cccc6)c4)C(C)(C)C)c1c2cccc1)cccc3
• Title of publication: Using the rotaxane mechanical bond to enhance chemical reactivity.
• Authors of publication: Baumes, Jeffrey M.; Murgu, Ivan; Oliver, Allen; Smith, Bradley D.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 21
• Pages of publication: 4980 - 4983
• a: 10.9886 ± 0.0004 Å
• b: 14.9452 ± 0.0009 Å
• c: 15.3795 ± 0.0006 Å
• α: 110.42 ± 0.003°
• β: 108.303 ± 0.002°
• γ: 100.582 ± 0.003°
• Cell volume: 2121.73 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0979
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1431
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No