Information card for entry 1503269

Structure parameters

• Formula: C98 H86 N8 O6
• Calculated formula: C98 H86 N8 O6
• 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: 20.3817 ± 0.0017 Å
• b: 15.3963 ± 0.0013 Å
• c: 12.245 ± 0.001 Å
• α: 90°
• β: 97.456 ± 0.005°
• γ: 90°
• Cell volume: 3810 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1005
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No