Information card for entry 4102514

Structure parameters

• Chemical name: [(μ-but-2-yn-1,4-diylidyne)bis(di{1,2-bis(diphenylphosphino)ethane} (buta-1,3-diynyl)tungsten)]
• Formula: C116 H98 P8 W2
• Calculated formula: C116 H98 P8 W2
• SMILES: C(=C=C=C=[W]12(C#CC#C)([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)=[W]12(C#CC#C)([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: An Iron-Capped Metal-Organic Polyyne: {[Fe](C\τbC)2[W]\τbCC\τbCC\τb[W](C\τbC)2[Fe]}
• Authors of publication: Sergey N. Semenov; Shiva F. Taghipourian; Olivier Blacque; Thomas Fox; Koushik Venkatesan; Heinz Berke
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 7584 - 7585
• a: 36.6258 ± 0.0011 Å
• b: 13.1143 ± 0.0004 Å
• c: 20.2917 ± 0.0005 Å
• α: 90°
• β: 103.53 ± 0.003°
• γ: 90°
• Cell volume: 9476.1 ± 0.5 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0896
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections included in the refinement: 0.0494
• Goodness-of-fit parameter for all reflections included in the refinement: 0.752
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No