Information card for entry 1568851

Structure parameters

• Formula: C39 H43 Au F4 I2 N2
• Calculated formula: C39 H43 Au F4 I2 N2
• SMILES: [Au](=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(C(C)C)cccc1C(C)C)c1ccccc1.Ic1c(F)c(F)c(I)c(F)c1F
• Title of publication: Exploring Au(i) involving halogen bonding with N-heterocyclic carbene Au(i) aryl complexes in crystalline media
• Authors of publication: Mikherdov, Alexander S.; Jin, Mingoo; Ito, Hajime
• Journal of publication: Chemical Science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 17
• Pages of publication: 4485 - 4494
• a: 13.0387 ± 0.0003 Å
• b: 14.9567 ± 0.0002 Å
• c: 20.4774 ± 0.0004 Å
• α: 90°
• β: 104.695 ± 0.002°
• γ: 90°
• Cell volume: 3862.79 ± 0.13 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• 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: 0.0607
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0198
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No