Information card for entry 4114726

Structure parameters

• Formula: C57 H54.5 Au2 Br O3 P2
• Calculated formula: C57 H54.5 Au2 Br O3 P2
• SMILES: [Au]1C#CCOc2ccc(cc2)C(c2ccc(OCC#C[Au][P](CCC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)cc2)c1ccc(cc1)Br.CCCCC.O
• Title of publication: Gold(I) Macrocycles and Topologically Chiral [2]Catenanes
• Authors of publication: Christopher P. McArdle; Steve Van; Michael C. Jennings; Richard J. Puddephatt
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 3959 - 3965
• a: 20.1462 ± 0.0004 Å
• b: 12.8256 ± 0.0002 Å
• c: 39.3165 ± 0.0007 Å
• α: 90°
• β: 99.197 ± 0.001°
• γ: 90°
• Cell volume: 10028.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.1494
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No