Information card for entry 7157517

Structure parameters

• Chemical name: [5]rotaxane
• Formula: C192 H224 B6 F24 N8 O48
• Calculated formula: C192 H224 B6 F24 N8 O48
• Title of publication: One-pot synthesis of porphyrin-based [5]rotaxanes.
• Authors of publication: Martinez-Bulit, Pablo; Wilson, Benjamin H.; Loeb, Stephen J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 23
• Pages of publication: 4395 - 4400
• a: 25.0521 ± 0.0011 Å
• b: 25.0521 ± 0.0011 Å
• c: 15.1716 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9521.8 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.2752
• Residual factor for significantly intense reflections: 0.1892
• Weighted residual factors for significantly intense reflections: 0.4626
• Weighted residual factors for all reflections included in the refinement: 0.5216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.677
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No