Information card for entry 1568837

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.c1c(C)cc(c(c1C)N1CCN(c2c(cc(cc2C)C)C)C1=[Au]c1ccncc1)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: 16.69467 ± 0.00019 Å
• b: 12.23706 ± 0.00011 Å
• c: 16.78001 ± 0.00016 Å
• α: 90°
• β: 104.225 ± 0.0011°
• γ: 90°
• Cell volume: 3322.94 ± 0.06 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0376
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0498
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No