Information card for entry 4134436

Structure parameters

• Formula: C44 H60 Au N3 O
• Calculated formula: C44 H60 Au N3 O
• SMILES: [Au](c1c(c2CCCN3CCCc(c23)c1C)C)=C1N(C(=O)C(CN1c1c(cccc1C(C)C)C(C)C)(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Enhancement of the Luminescent Efficiency in Carbene-Au^(I)-Aryl Complexes by the Restriction of Renner-Teller Distortion and Bond Rotation.
• Authors of publication: Li, Tian-Yi; Muthiah Ravinson, Daniel Sylvinson; Haiges, Ralf; Djurovich, Peter I.; Thompson, Mark E.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 13
• Pages of publication: 6158 - 6172
• a: 16.597 ± 0.003 Å
• b: 14.75 ± 0.002 Å
• c: 18.101 ± 0.003 Å
• α: 90°
• β: 100.144 ± 0.003°
• γ: 90°
• Cell volume: 4362 ± 1.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0483
• Weighted residual factors for all reflections included in the refinement: 0.0511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No