Information card for entry 1568897

Structure parameters

• Formula: C19 H36 Au Cl N2
• Calculated formula: C19 H36 Au Cl N2
• SMILES: [Au](Cl)=C1N(C(C)(CC(C)(C)C)C)C=CN1C(CC(C)(C)C)(C)C
• Title of publication: I<i>t</i>Oct (I<i>t</i>Octyl) - pushing the limits of I<i>t</i>Bu: highly hindered electron-rich N-aliphatic N-heterocyclic carbenes.
• Authors of publication: Rahman, Md Mahbubur; Meng, Guangrong; Bisz, Elwira; Dziuk, Błażej; Lalancette, Roger; Szostak, Roman; Szostak, Michal
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 19
• Pages of publication: 5141 - 5147
• a: 12.5347 ± 0.0016 Å
• b: 13.5209 ± 0.0017 Å
• c: 13.0674 ± 0.0017 Å
• α: 90°
• β: 93.446 ± 0.003°
• γ: 90°
• Cell volume: 2210.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0207
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections included in the refinement: 0.0485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.212
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No