Information card for entry 4102227

Structure parameters

• Formula: C48.5 H60.5 Au3 F18 N13.5 O P3
• Calculated formula: C48.5 H48 Au3 F18 N13.5 O P3
• SMILES: [Au]1=C2N(C=CN2c2cc3N4C(=[Au]=C5N(c6cc(N7C=1N(C=C7)CC)cc(N1C(=[Au]=C7N(c(c3)c2)C=CN7CC)N(C=C1)CC)c6)C=CN5CC)N(C=C4)CC)CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O(CC)CC.C(#N)C.N#CC.N#CC.O=C(C)C
• Title of publication: Self-Assembly of Molecular Cylinders from Polycarbene Ligands and AgI or AuI
• Authors of publication: Arnab Rit; Tania Pape; F. Ekkehardt Hahn
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 4572 - 4573
• a: 15.02 ± 0.002 Å
• b: 21.071 ± 0.003 Å
• c: 22.15 ± 0.003 Å
• α: 90°
• β: 90.546 ± 0.002°
• γ: 90°
• Cell volume: 7009.9 ± 1.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 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: 0.0605
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No