Information card for entry 1566118

Structure parameters

• Formula: C22 H28 Br4 Hg2 O4 S2
• Calculated formula: C22 H28 Br4 Hg2 O4 S2
• SMILES: C[S+](C)[C@H](C(=O)c1ccc(OC)cc1)[Hg]1(Br)[Br][Hg]([C@H](C(=O)c2ccc(OC)cc2)[S+](C)C)(Br)[Br]1
• Title of publication: X-ray crystal structure and spectral characterization of pseudo five-coordinate Hg(II) polymeric and four-coordinate binuclear complexes of an ambidentate sulfonium ylide
• Authors of publication: Sabounchei, Seyyed Javad; Bagherjeri, Fateme Akhlaghi; Hosseinzadeh, Marjan; Boskovic, Colette; Gable, Robert W.
• Journal of publication: Comptes Rendus Chimie
• Year of publication: 2014
• Journal volume: 17
• Journal issue: 12
• Pages of publication: 1257 - 1263
• a: 15.594 ± 0.0007 Å
• b: 7.3471 ± 0.0004 Å
• c: 15.0885 ± 0.0007 Å
• α: 90°
• β: 115.877 ± 0.003°
• γ: 90°
• Cell volume: 1555.37 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0903
• Residual factor for significantly intense reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.2016
• Weighted residual factors for all reflections included in the refinement: 0.2121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No