Information card for entry 4087309

Structure parameters

• Formula: C40 H46 Au Cl3 N4
• Calculated formula: C40 H46 Au Cl3 N4
• SMILES: [Au](Cl)=C1N(c2c(cc3c(c2)nc2c4c5c(ccc6c5c(c2n3)cc(C(C)(C)C)c6)cc(C(C)(C)C)c4)N1CCCC)CCCC.ClCCl
• Title of publication: Gold Catalysts with Polyaromatic-NHC ligands. Enhancement of Activity by Addition of Pyrene
• Authors of publication: Ibáñez, Susana; Poyatos, Macarena; Peris, Eduardo
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 7
• Pages of publication: 1447
• a: 21.2606 ± 0.0009 Å
• b: 15.3724 ± 0.0007 Å
• c: 12.0815 ± 0.0006 Å
• α: 90°
• β: 106.018 ± 0.005°
• γ: 90°
• Cell volume: 3795.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.075
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No