Information card for entry 1568840

Structure parameters

• Formula: C39 H43 Au F4 I2 N2
• Calculated formula: C39 H43 Au F4 I2 N2
• SMILES: [Au](=C1N(CCN1c1c(C(C)C)cccc1C(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: 13.0739 ± 0.0001 Å
• b: 14.95 ± 0.0001 Å
• c: 20.4687 ± 0.0002 Å
• α: 90°
• β: 104.803 ± 0.001°
• γ: 90°
• Cell volume: 3867.92 ± 0.06 ų
• Cell temperature: 133 K
• Ambient diffraction temperature: 133 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: 0.0301
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No