Information card for entry 1568845

Structure parameters

• Formula: C36 H37 Au F5 I N2
• Calculated formula: C36 H37 Au F5 I N2
• SMILES: [Au](=C1N(c2c(C)cc(cc2C)C)CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)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: 11.32485 ± 0.00005 Å
• b: 13.6215 ± 0.00007 Å
• c: 23.47007 ± 0.00011 Å
• α: 90°
• β: 96.4045 ± 0.0004°
• γ: 90°
• Cell volume: 3597.93 ± 0.03 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: 0.0244
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0468
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No