Information card for entry 4065309

Structure parameters

• Formula: C70 H58 Au Cl3 N2
• Calculated formula: C70 H58 Au Cl3 N2
• SMILES: [Au](Cl)=C1N(C=CN1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1.C(Cl)Cl
• Title of publication: Influence of a Very BulkyN-Heterocyclic Carbene in Gold-Mediated Catalysis
• Authors of publication: Gómez-Suárez, Adrián; Ramón, Rubén S.; Songis, Olivier; Slawin, Alexandra M. Z.; Cazin, Catherine S. J.; Nolan, Steven P.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 20
• Pages of publication: 5463
• a: 12.8145 ± 0.0019 Å
• b: 18.617 ± 0.003 Å
• c: 24.148 ± 0.004 Å
• α: 90°
• β: 91.76 ± 0.004°
• γ: 90°
• Cell volume: 5758.2 ± 1.6 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• 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: 0.1228
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.1883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No