Information card for entry 7026222

Structure parameters

• Formula: C97 H119 Au3 N6 O
• Calculated formula: C97 H119 Au3 N6 O
• SMILES: C(#C[Au]=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)c1cc(C#C[Au]=C2N(C=CN2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)cc(C#C[Au]=C2N(C=CN2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)c1.O1CCCC1
• Title of publication: A versatile gold synthon for acetylene C-H bond activation.
• Authors of publication: Fortman, George C.; Poater, Albert; Levell, Jack W.; Gaillard, Sylvain; Slawin, Alexandra M. Z.; Samuel, Ifor D. W.; Cavallo, Luigi; Nolan, Steven P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 43
• Pages of publication: 10382 - 10390
• a: 16.191 ± 0.01 Å
• b: 24.037 ± 0.013 Å
• c: 26.3 ± 0.02 Å
• α: 90°
• β: 92.389 ± 0.007°
• γ: 90°
• Cell volume: 10227 ± 11 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.1693
• Residual factor for significantly intense reflections: 0.1526
• Weighted residual factors for significantly intense reflections: 0.3784
• Weighted residual factors for all reflections included in the refinement: 0.4153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.484
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No