Information card for entry 7017434

Structure parameters

• Formula: C82 H103 B2 Br4 F8 N13 O8 Pd2
• Calculated formula: C82 H103 B2 Br4 F8 N13 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: 21.8574 ± 0.0015 Å
• b: 12.0368 ± 0.0009 Å
• c: 17.64 ± 0.0013 Å
• α: 90°
• β: 94.218 ± 0.002°
• γ: 90°
• Cell volume: 4628.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0628
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No