Information card for entry 1565053

Structure parameters

• Formula: C34 H39 Au Cl5 P
• Calculated formula: C34 H39 Au Cl5 P
• SMILES: [Au]([P](Cc1c2c3cccc(Cl)c3c2ccc1)(C12CC3CC(C1)CC(C2)C3)C12CC3CC(C1)CC(C2)C3)Cl.ClC(Cl)Cl
• Title of publication: Chelation-Assisted C-C Bond Activation of Biphenylene by Gold(I) Halides
• Authors of publication: Beucher, Helene; Schoergenhumer, Johannes; Merino, Estíbaliz; Nevado, Cristina
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 9.92305 ± 0.00009 Å
• b: 19.50021 ± 0.00019 Å
• c: 17.045 ± 0.0002 Å
• α: 90°
• β: 98.0719 ± 0.001°
• γ: 90°
• Cell volume: 3265.56 ± 0.06 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• 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: 0.0249
• Residual factor for significantly intense reflections: 0.0213
• Weighted residual factors for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.0474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No