Information card for entry 4122758

Structure parameters

• Formula: C33 H59 Au B10 Cl4 F6 I N5 O4 P2 S2
• Calculated formula: C33 H59 Au B10 Cl4 F6 I N5 O4 P2 S2
• SMILES: [C]12345[C]678([BH]9%101[BH]1%112[BH]2%12%13[BH]%14%15%16[BH]69([BH]%1012%14)[BH]17%16[BH]2%13%15[BH]3%11%12[BH]4812)[P]1(N(CCN1C(C)C)C(C)C)[Au](c1cccc2cccc(c12)C)([P]15N(CCN1C(C)C)C(C)C)I.C(F)(F)(F)S(=O)([O-])=NS(=O)(=O)C(F)(F)F.C(Cl)Cl.C(Cl)Cl
• Title of publication: Facile oxidative addition of aryl iodides to gold(i) by ligand design: bending turns on reactivity.
• Authors of publication: Joost, Maximilian; Zeineddine, Abdallah; Estévez, Laura; Mallet Ladeira, Sonia; Miqueu, Karinne; Amgoune, Abderrahmane; Bourissou, Didier
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 42
• Pages of publication: 14654 - 14657
• a: 12.6158 ± 0.0004 Å
• b: 24.9363 ± 0.0008 Å
• c: 17.8759 ± 0.0006 Å
• α: 90°
• β: 105.403 ± 0.001°
• γ: 90°
• Cell volume: 5421.6 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 11
• 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: 0.0736
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No