Information card for entry 1568847

Structure parameters

• Formula: C33 H31 Au F5 I N2
• Calculated formula: C33 H31 Au F5 I N2
• SMILES: [Au](c1ccccc1)=C1N(c2c(cc(cc2C)C)C)CCN1c1c(C)cc(cc1C)C.Ic1c(F)c(F)c(F)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: 18.3269 ± 0.0002 Å
• b: 10.2984 ± 0.0001 Å
• c: 17.2337 ± 0.0001 Å
• α: 90°
• β: 106.86 ± 0.001°
• γ: 90°
• Cell volume: 3112.84 ± 0.05 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0305
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No