Information card for entry 4066078

Structure parameters

• Formula: C30 H27 Cu2 I2 N3 S3
• Calculated formula: C30 H27 Cu2 I2 N3 S3
• SMILES: [Cu]12([Cu]([I]1)([I]2)(=C1Sc2c(N1CC=C)cccc2)=C1Sc2c(N1CC=C)cccc2)=C1Sc2c(N1CC=C)cccc2
• Title of publication: Must an N-Heterocyclic Carbene Be a Terminal Ligand?
• Authors of publication: Han, Xiaoyan; Koh, Lip-Lin; Liu, Zhi-Pan; Weng, Zhiqiang; Hor, T. S. Andy
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 11
• Pages of publication: 2403
• a: 8.9141 ± 0.0005 Å
• b: 19.3304 ± 0.0012 Å
• c: 19.511 ± 0.0012 Å
• α: 98.955 ± 0.001°
• β: 102.73 ± 0.001°
• γ: 97.077 ± 0.001°
• Cell volume: 3195.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No