Information card for entry 7154719

Structure parameters

• Formula: C57.5 H61.56 Cl4.5 N4 O10
• Calculated formula: C57.5 H61.561 Cl4.5 N4 O10
• Title of publication: The rapid synthesis and dynamic behaviour of an isophthalamide [2]catenane.
• Authors of publication: Marrs, Calum N.; Evans, Nicholas H.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 45
• Pages of publication: 11021 - 11025
• a: 21.3381 ± 0.0009 Å
• b: 10.9654 ± 0.0003 Å
• c: 25.5553 ± 0.0009 Å
• α: 90°
• β: 113.186 ± 0.005°
• γ: 90°
• Cell volume: 5496.5 ± 0.4 ų
• Cell temperature: 99.98 ± 0.1 K
• Ambient diffraction temperature: 99.98 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.082
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No