Information card for entry 1568833

Structure parameters

• Formula: C32 H30 Au F4 I2 N3
• Calculated formula: C32 H30 Au F4 I2 N3
• SMILES: c1(c(F)c(c(c(c1F)F)I)F)I.c1(cc(c(c(c1)C)N1C(=[Au]c2ccncc2)N(CC1)c1c(cc(cc1C)C)C)C)C
• 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: 16.7868 ± 0.0003 Å
• b: 12.3101 ± 0.0002 Å
• c: 17.1432 ± 0.0003 Å
• α: 90°
• β: 103.35 ± 0.002°
• γ: 90°
• Cell volume: 3446.87 ± 0.11 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0204
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No