Information card for entry 7017432

Structure parameters

• Formula: C78 H104 B2 Br4 F8 N8 O8 Pd2
• Calculated formula: C78 H104 B2 Br4 F8 N8 O8 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: 16.4824 ± 0.001 Å
• b: 11.902 ± 0.0007 Å
• c: 45.221 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8871.2 ± 1 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 8
• 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: 0.0938
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No