Information card for entry 7017435

Structure parameters

• Formula: C64 H80 B2 Br4 F8 N16 Pd2
• Calculated formula: C64 H80 B2 Br4 F8 N16 Pd2
• Title of publication: [2]Rotaxanes with Palladium(ii)-NHC stoppers.
• Authors of publication: Huynh, Han Vinh; Sim, Weiheng; Chin, Chee Fei
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 44
• Pages of publication: 11690 - 11692
• a: 21.8931 ± 0.0016 Å
• b: 12.5992 ± 0.001 Å
• c: 14.5756 ± 0.0011 Å
• α: 90°
• β: 105.64 ± 0.002°
• γ: 90°
• Cell volume: 3871.6 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• 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: 0.0581
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No