Information card for entry 4134769

Structure parameters

• Formula: C49 H46 Au2 Cl6 N4 P2
• Calculated formula: C46 H40 Au2 N4 P2
• SMILES: [Au]([P](c1ccccc1)(c1ccccc1)c1ccccc1)c1n([Au][P](c2ccccc2)(c2ccccc2)c2ccccc2)nnc1c1ccc(N(C)C)cc1
• Title of publication: Excited State Turn-On of Aurophilicity and Tunability of Relativistic Effects in a Series of Digold Triazolates Synthesized via iClick.
• Authors of publication: Zeman, Charles J.; Shen, Yu-Hsuan; Heller, Jessica; Abboud, Khalil A.; Schanze, Kirk S.; Veige, Adam S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 11.3232 ± 0.0005 Å
• b: 14.8436 ± 0.0006 Å
• c: 15.9362 ± 0.0007 Å
• α: 108.324 ± 0.0013°
• β: 110.093 ± 0.0011°
• γ: 91.327 ± 0.0013°
• Cell volume: 2361.95 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No