Information card for entry 4087308

Structure parameters

• Formula: C33 H42 Au Cl N2
• Calculated formula: C33 H42 Au Cl N2
• SMILES: [Au](Cl)=C1N(c2c3c4c(cc(C(C)(C)C)c3)ccc3c4c(c2N1CCCC)cc(c3)C(C)(C)C)CCCC
• 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: 12.9193 ± 0.0005 Å
• b: 13.3743 ± 0.0004 Å
• c: 17.9921 ± 0.0006 Å
• α: 90°
• β: 103.854 ± 0.004°
• γ: 90°
• Cell volume: 3018.36 ± 0.19 ų
• Cell temperature: 200 ± 0.3 K
• Ambient diffraction temperature: 200 ± 0.3 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: 0.0386
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No