Information card for entry 4024825

Structure parameters

• Formula: C81 H73 Cl3 I4 N8 O6
• Calculated formula: C75 H59 Cl3 I4 N8 O6
• Title of publication: Squaraine Rotaxanes with Boat Conformation Macrocycles
• Authors of publication: Na Fu; Jeffrey M. Baumes; Easwaran Arunkumar; Bruce C. Noll; Bradley D. Smith
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 6462 - 6468
• a: 13.2502 ± 0.0007 Å
• b: 16.0849 ± 0.0008 Å
• c: 17.9953 ± 0.001 Å
• α: 86.541 ± 0.003°
• β: 82.282 ± 0.003°
• γ: 82.283 ± 0.003°
• Cell volume: 3762.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1045
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.2017
• Weighted residual factors for all reflections included in the refinement: 0.2155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No