Information card for entry 7053022

Structure parameters

• Formula: C82 H104 N4 O8 Zn
• Calculated formula: C82 H104 N4 O8 Zn
• Title of publication: New approaches to the synthesis of strapped porphyrin containing bipyridinium [2]rotaxanes
• Authors of publication: Raymont, Victoria; Wilson, Hannah; Pfrunder, Michael; McMurtrie, John C.; Mullen, Kathleen M.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 4
• Pages of publication: 893
• a: 15.9841 ± 0.0003 Å
• b: 20.584 ± 0.0005 Å
• c: 24.9501 ± 0.0005 Å
• α: 111.656 ± 0.002°
• β: 106.005 ± 0.0016°
• γ: 94.5871 ± 0.0016°
• Cell volume: 7180.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1189
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1715
• Weighted residual factors for all reflections included in the refinement: 0.1917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No