Information card for entry 7115036

Structure parameters

• Formula: C56 H46 Cl2 Hg O4 P2
• Calculated formula: C56 H46 Cl2 Hg O4 P2
• SMILES: [Hg](Cl)Cl.P(=C(C(=O)C)C(=O)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.P(=C(C(=O)C)C(=O)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Subtlety in the reactivity of a diketo phosphorus ylide towards mercuric halides: the unprecedented O-coordination of α-acetyl-α-benzoylmethylenetriphenylphosphorane to Hg(ii)
• Authors of publication: Laavanya, Parthasarathi; Venkatasubramanian, Ulaganathan; Panchanatheswaran, Krishnaswamy; Bauer, Jeanette A. Krause
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 17
• Pages of publication: 1660
• a: 13.4399 ± 0.0002 Å
• b: 10.0105 ± 0.0003 Å
• c: 17.9576 ± 0.0004 Å
• α: 90 ± 0.0011°
• β: 100.525 ± 0.002°
• γ: 90 ± 0.0011°
• Cell volume: 2375.37 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for all reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.0587
• Goodness-of-fit parameter for all reflections: 1.025
• Goodness-of-fit parameter for significantly intense reflections: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No