Information card for entry 7215241

Structure parameters

• Formula: C46 H32 Au3 Cl5 N6
• Calculated formula: C46 H32 Au3 Cl5 N6
• SMILES: [Au]1n2[n]([Au][n]3n(c(c(c3c3ccccc3)Cl)c3ccccc3)[Au][n]3n1c(c(c3c1ccccc1)Cl)c1ccccc1)c(c1ccccc1)c(c2c1ccccc1)Cl.C(Cl)Cl
• Title of publication: Halogen-involving weak interactions manifested in the crystal structures of silver(i) or gold(i) 4-halogenated-3,5-diphenylpyrazolato trimers
• Authors of publication: Chen, Jing-Huo; Liu, Ya-Mei; Zhang, Jin-Xue; Zhu, Yan-Yan; Tang, Ming-Sheng; Ng, Seik Weng; Yang, Guang
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 23
• Pages of publication: 4987
• a: 29.9358 ± 0.0006 Å
• b: 17.05 ± 0.0004 Å
• c: 17.3679 ± 0.0006 Å
• α: 90°
• β: 98.081 ± 0.002°
• γ: 90°
• Cell volume: 8776.6 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0681
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No