Information card for entry 7215242

Structure parameters

• Formula: C45 H30 Au3 I3 N6
• Calculated formula: C45 H30 Au3 I3 N6
• SMILES: [Au]1n2[n]([Au][n]3n(c(c(c3c3ccccc3)I)c3ccccc3)[Au][n]3n1c(c(c3c1ccccc1)I)c1ccccc1)c(c1ccccc1)c(c2c1ccccc1)I
• 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: 14.567 ± 0.003 Å
• b: 28.956 ± 0.006 Å
• c: 10.803 ± 0.002 Å
• α: 90°
• β: 102.74 ± 0.03°
• γ: 90°
• Cell volume: 4444.5 ± 1.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1134
• Residual factor for significantly intense reflections: 0.0938
• Weighted residual factors for significantly intense reflections: 0.2154
• Weighted residual factors for all reflections included in the refinement: 0.2296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.237
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No