Information card for entry 4308650

Structure parameters

• Formula: C44 H34 O4.5 P2 S2 W
• Calculated formula: C44 H34 O4.5 P2 S2 W
• SMILES: [W]1(C#[O])(C#[O])(C#[O])(C#[O])[S]=C(S1)C(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1
• Title of publication: Experimental and Theoretical Studies of Carbodiphosphorane-CX2 Adducts with Unusual Bonding Situations: Preparation, Crystal Structures, and Bonding Analyses of S2CC(PPh3)2, O2CC(PPh3)2, and [(CO)4MS2CC(PPh3)2] (M = Cr, Mo, W)
• Authors of publication: Wolfgang Petz; Christian Kutschera; Maya Heitbaum; Gernot Frenking; Ralf Tonner; Bernhard Neumüller
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 1263 - 1274
• a: 21.394 ± 0.001 Å
• b: 17.385 ± 0.001 Å
• c: 42.384 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15764.1 ± 1.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0943
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No