Information card for entry 2204738

Structure parameters

• Chemical name: rac-bis[2,2'-bis(1-ethyl-1H-benzimidazol-2-yl)biphenyl]copper(I) trifluoromethanesulfonate toluene solvate dihydrate
• Formula: C68 H64 Cu F3 N8 O5 S
• Calculated formula: C68 H62 Cu F3 N8 O4 S
• SMILES: [Cu]12([n]3c([n](c4c3cccc4)CC)c3c(cccc3)c3c(cccc3)c3[n](c4c([n]13)cccc4)CC)[n]1c([n](c3c1cccc3)CC)c1c(cccc1)c1c(cccc1)c1[n](c3c([n]21)cccc3)CC.S(=O)(=O)([O-])C(F)(F)F.c1(ccccc1)C.O
• Title of publication: The sterically crowded four-coordinate copper(I) complex <i>rac</i>-bis[2,2'-bis(1-ethyl-1<i>H</i>-benzimidazol-2-yl)biphenyl]copper(I) trifluoromethanesulfonate toluene solvate dihydrate
• Authors of publication: Robert T. Stibrany; Harvey J. Schugar; Joseph A. Potenza
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: m1836 - m1840
• a: 11.1715 ± 0.0007 Å
• b: 24.1173 ± 0.001 Å
• c: 23.0286 ± 0.0009 Å
• α: 90°
• β: 95.19 ± 0.004°
• γ: 90°
• Cell volume: 6179.1 ± 0.5 ų
• Cell temperature: 297 ± 1 K
• Ambient diffraction temperature: 297 ± 1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1568
• Weighted residual factors for all reflections included in the refinement: 0.1713
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes