Information card for entry 7002030

Structure parameters

• Formula: C17 H16 Au Br3 N2
• Calculated formula: C17 H16 Au Br3 N2
• SMILES: [Au](Br)(Br)(Br)=C1N(C(c2ccccc2)c2ccccc2)C=CN1C
• Title of publication: Synthesis, structural characterisation and anti-proliferative activity of NHC gold amino acid and peptide conjugates
• Authors of publication: Lemke, Jessica; Pinto, Antonio; Niehoff, Philip; Vasylyeva, Vera; Metzler-Nolte, Nils
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 35
• Pages of publication: 7063
• a: 9.6826 ± 0.0005 Å
• b: 12.2416 ± 0.0004 Å
• c: 20.395 ± 0.0008 Å
• α: 90°
• β: 91.488 ± 0.004°
• γ: 90°
• Cell volume: 2416.61 ± 0.18 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.059
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0459
• Weighted residual factors for all reflections included in the refinement: 0.0472
• Goodness-of-fit parameter for all reflections included in the refinement: 0.825
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No