Information card for entry 7244846

Structure parameters

• Formula: C5 H4 Au Br Cl3 N
• Calculated formula: C5 H4 Au Br Cl3 N
• SMILES: [Au](Cl)(Cl)(Cl)[n]1cc(ccc1)Br
• Title of publication: Expanding the toolbox of coinage bond: Adducts involving new gold(III) derivatives and bioactive molecules
• Authors of publication: Pizzi, Andrea; Calabrese, Miriam; Daolio, Andrea; Ursini, Maurizio; Frontera, Antonio; Resnati, Giuseppe
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 7.0468 ± 0.0009 Å
• b: 7.96 ± 0.001 Å
• c: 9.2442 ± 0.0012 Å
• α: 80.193 ± 0.009°
• β: 78.165 ± 0.008°
• γ: 80.695 ± 0.008°
• Cell volume: 495.75 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No