Information card for entry 1569579

Structure parameters

• Formula: C102 H78 Au Cl3 N2
• Calculated formula: C102 H78 Au Cl3 N2
• SMILES: [Au](Cl)=C1N(C=CN1c1c(C(c2ccccc2)c2ccccc2)cc(C(c2ccccc2)c2ccccc2)c2ccc(cc12)C(c1ccccc1)c1ccccc1)c1c2cc(ccc2c(C(c2ccccc2)c2ccccc2)cc1C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1.ClCCl
• Title of publication: [Au(Np#)Cl]: highly reactive and broadly applicable Au(i)–NHC catalysts for alkyne π-activation reactions
• Authors of publication: Rahman, Md. Mahbubur; Gao, Pengcheng; Zhao, Qun; Lalancette, Roger; Szostak, Roman; Szostak, Michal
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 17
• Pages of publication: 5131 - 5139
• a: 9.8807 ± 0.0002 Å
• b: 19.9006 ± 0.0004 Å
• c: 20.5724 ± 0.0004 Å
• α: 91.843 ± 0.001°
• β: 101.967 ± 0.001°
• γ: 101.976 ± 0.001°
• Cell volume: 3859.18 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0224
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0527
• Weighted residual factors for all reflections included in the refinement: 0.0533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No