Information card for entry 1515809

Structure parameters

• Formula: C35 H52 N3 O6.5 Si2
• Calculated formula: C35 H52 N3 O6.5 Si2
• SMILES: [Si](Oc1ccc(cc1)[C@H](NC(=O)c1nc(ccc1)C(=O)N[C@H](c1ccc(cc1)O[Si](C)(C)C(C)(C)C)CO)CO)(C)(C)C(C)(C)C.O
• Title of publication: Ligand-assisted nickel-catalysed sp3‒sp3 homocoupling of unactivated alkyl bromides and its application to the active template synthesis of rotaxanes
• Authors of publication: Goldup, Stephen M.; Leigh, David A.; McBurney, Roy T.; McGonigal, Paul R.; Plant, Andrew
• Journal of publication: Chemical Science
• Year of publication: 2010
• Journal volume: 1
• Journal issue: 3
• Pages of publication: 383
• a: 10.129 ± 0.0006 Å
• b: 18.6652 ± 0.0011 Å
• c: 21.536 ± 0.0013 Å
• α: 75.478 ± 0.003°
• β: 88.638 ± 0.003°
• γ: 78.94 ± 0.003°
• Cell volume: 3867 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No