Information card for entry 4079161

Structure parameters

• Formula: C27 H34 Cl Cu N8
• Calculated formula: C27 H34 Cl Cu N8
• SMILES: [Cu](Cl)=C1N(c2c(cc(cc2C(C)C)N=N#N)C(C)C)C=CN1c1c(C(C)C)cc(cc1C(C)C)N=N#N
• Title of publication: CuAAC Functionalization of Azide-Tagged Copper(I)-NHCs Acting as Catalyst and Substrate
• Authors of publication: Gibard, Clémentine; Avignant, Daniel; Cisnetti, Federico; Gautier, Arnaud
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 22
• Pages of publication: 7902
• a: 9.75 ± 0.0004 Å
• b: 15.3223 ± 0.0007 Å
• c: 22.0934 ± 0.0009 Å
• α: 90°
• β: 90.538 ± 0.002°
• γ: 90°
• Cell volume: 3300.4 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1106
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for all reflections: 0.1443
• Weighted residual factors for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.0529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No