Information card for entry 4507262

Structure parameters

• Formula: C46 H32 Au3 Br3 Cl2 N6
• Calculated formula: C46 H32 Au3 Br3 Cl2 N6
• SMILES: [Au]1n2c(c(Br)c(c3ccccc3)[n]2[Au]n2c(c(Br)c(c3ccccc3)[n]2[Au]n2c(c(Br)c(c3ccccc3)[n]12)c1ccccc1)c1ccccc1)c1ccccc1.C(Cl)Cl
• Title of publication: Substituent Effects on the Supramolecular Aggregation of AgI-Pyrazolato Trimers
• Authors of publication: Yang, Guang; Baran, Peter; Martínez, Angel R.; Raptis, Raphael G.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 1
• Pages of publication: 264
• a: 30.132 ± 0.004 Å
• b: 17.197 ± 0.002 Å
• c: 17.427 ± 0.002 Å
• α: 90°
• β: 98.396 ± 0.002°
• γ: 90°
• Cell volume: 8933.5 ± 1.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No