Information card for entry 4120779

Structure parameters

• Formula: C62 H76 Cu N5 O2
• Calculated formula: C62 H76 Cu N5 O2
• Title of publication: Synthesis of a Rotaxane CuI Triazolide under Aqueous Conditions
• Authors of publication: Joby Winn; Aleksandra Pinczewska; Stephen M. Goldup
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 13318 - 13321
• a: 19.0012 ± 0.0011 Å
• b: 24.6026 ± 0.0013 Å
• c: 25.8588 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12088.4 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2245
• Residual factor for significantly intense reflections: 0.2194
• Weighted residual factors for significantly intense reflections: 0.4507
• Weighted residual factors for all reflections included in the refinement: 0.4524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No