Information card for entry 7054275

Structure parameters

• Formula: C101 H97 Cl3 N6 O8
• Calculated formula: C101 H93 Cl3 N6 O8
• Title of publication: Effect of 1,3-adamantane bridging units within the surrounding macrocycle of squaraine rotaxanes
• Authors of publication: Collins, Carleton G.; Johnson, Andrew T.; Connell, Richard D.; Nelson, Ruth A.; Murgu, Ivan; Oliver, Allen G.; Smith, Bradley D.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 8
• Pages of publication: 3992
• a: 11.1735 ± 0.0015 Å
• b: 11.7304 ± 0.0013 Å
• c: 17.822 ± 0.003 Å
• α: 100.46 ± 0.008°
• β: 99.693 ± 0.009°
• γ: 107.086 ± 0.006°
• Cell volume: 2133.8 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1785
• Residual factor for significantly intense reflections: 0.122
• Weighted residual factors for significantly intense reflections: 0.3117
• Weighted residual factors for all reflections included in the refinement: 0.349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No