Information card for entry 4087568

Structure parameters

• Common name: dpg11
• Formula: C42 H36 Ag F3 Hg O3 P2
• Calculated formula: C42 H36 Ag F3 Hg O3 P2
• SMILES: [Ag]([P](c1c([Hg]2)cccc1)(c1ccccc1)c1ccccc1)([P](c1c2cccc1)(c1ccccc1)c1ccccc1)OC(=O)C(F)(F)F.O1CCCC1
• Title of publication: Study of the Nature of Closed-Shell HgII···MI (M = Cu, Ag, Au) Interactions
• Authors of publication: López-de-Luzuriaga, José M.; Monge, Miguel; Olmos, M. Elena; Pascual, David
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 12
• Pages of publication: 3029
• a: 11.6655 ± 0.0004 Å
• b: 13.822 ± 0.0005 Å
• c: 22.7934 ± 0.0006 Å
• α: 90°
• β: 93.281 ± 0.002°
• γ: 90°
• Cell volume: 3669.2 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• 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: 0.0701
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No