Information card for entry 7010690

Structure parameters

• Formula: C27.5 H37 B Cl Cu F4 N6 S3
• Calculated formula: C27 H36 B Cu F4 N6 S3
• SMILES: [Cu]12[n]3c(SCc4c(c(c(c(c4CC)CSc4n(cc[n]24)C)CC)CSc2n(cc[n]12)C)CC)n(cc3)C.[B](F)(F)(F)[F-]
• Title of publication: Synthesis, characterization and reactivity of copper(I) imidazole complexes based on a cavitand ligand design†
• Authors of publication: Voo, Janis K.; Lam, K. C.; Rheingold, Arnold L.; Riordan, Charles G.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 12
• Pages of publication: 1803
• a: 8.415 ± 0.0002 Å
• b: 12.8962 ± 0.0002 Å
• c: 15.3722 ± 0.0002 Å
• α: 90.4394 ± 0.0006°
• β: 99.6345 ± 0.0005°
• γ: 93.8131 ± 0.0004°
• Cell volume: 1640.74 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.2023
• Weighted residual factors for all reflections included in the refinement: 0.2063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.793
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No