Information card for entry 4083741

Structure parameters

• Formula: C47 H62 B Cl2 Cu F4 N4
• Calculated formula: C47 H62 B Cl2 Cu F4 N4
• SMILES: [Cu](=C1N(CCCCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=C1N(CCCCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.ClCCl.[B](F)(F)(F)[F-]
• Title of publication: Use of Ring-Expanded Diamino- and Diamidocarbene Ligands in Copper Catalyzed Azide‒Alkyne “Click” Reactions
• Authors of publication: Collins, Lee R.; Rookes, Thomas M.; Mahon, Mary F.; Riddlestone, Ian M.; Whittlesey, Michael K.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 20
• Pages of publication: 5882
• a: 12.145 ± 0.0001 Å
• b: 17.81 ± 0.0002 Å
• c: 21.138 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4572.2 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P b c 21
• Hall space group symbol: P 2c -2b
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No