Information card for entry 1502288

Structure parameters

• Formula: C43 H47 Cl2 N3 O9 Pd
• Calculated formula: C43 H47 Cl2 N3 O9 Pd
• SMILES: [Pd]1(Cl)(Cl)[n]2c(C#Cc3cc4OCCOCCOCCOc5c(OCCOCCOCCOc4cc3C#Cc3[n]1cccc3)cccc5)cccc2.O=C1N(CCC1)C
• Title of publication: [3]Rotaxane-based dinuclear palladium catalysts for ring-closure Mizoroki-Heck reaction.
• Authors of publication: Suzaki, Yuji; Shimada, Kyoichi; Chihara, Eriko; Saito, Takashi; Tsuchido, Yoshitaka; Osakada, Kohtaro
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 15
• Pages of publication: 3774 - 3777
• a: 11.107 ± 0.003 Å
• b: 11.293 ± 0.003 Å
• c: 17.863 ± 0.004 Å
• α: 99.8139 ± 0.0017°
• β: 103.735 ± 0.003°
• γ: 106.164 ± 0.003°
• Cell volume: 2022.2 ± 0.9 ų
• Cell temperature: 113.1 K
• Ambient diffraction temperature: 113 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 significantly intense reflections: 0.0403
• Weighted residual factors for all reflections included in the refinement: 0.0475
• Goodness-of-fit parameter for all reflections included in the refinement: 0.766
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No