Information card for entry 4116574

Structure parameters

• Common name: AuMacrocycle
• Formula: C88 H52 Au2 Cl3 F12 N4 O P6
• Calculated formula: C88 H52 Au2 Cl3 F12 N4 O P6
• SMILES: c12ccc3c(n1)c1c(ccc(n1)[P]([Au][P](c1ccc4c(c5c(ccc(n5)[P]([Au][P]2(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc4)n1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)cc3.[P](F)(F)(F)(F)(F)[F-].c1ccccc1.C(CCl)Cl.C(CCl)Cl.O.c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis and Characterization of Trigonal Gold(I) Cage Complexes: Luminescent Metallocryptates Encapsulating Tl(I) and Na+ Ions
• Authors of publication: Vincent J. Catalano; Byron L. Bennett; Heidi M. Kar; Bruce C. Noll
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 10235 - 10236
• a: 33.03 ± 0.005 Å
• b: 15.798 ± 0.003 Å
• c: 23.331 ± 0.006 Å
• α: 90°
• β: 129.357 ± 0.012°
• γ: 90°
• Cell volume: 9413 ± 4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1517
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.1688
• Weighted residual factors for all reflections included in the refinement: 0.2041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No