Information card for entry 4131197

Structure parameters

• Formula: C53 H66 Br3 F4 In N3 P Pt
• Calculated formula: C53 H66 Br3 F4 In N3 P Pt
• SMILES: [Pt]([In](Br)(Br)Br)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)(=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)C#[N]C.c1(ccccc1F)F.Fc1c(F)cccc1
• Title of publication: Dynamic, Reversible Oxidative Addition of Highly Polar Bonds to a Transition Metal.
• Authors of publication: Bertermann, Rüdiger; Böhnke, Julian; Braunschweig, Holger; Dewhurst, Rian D.; Kupfer, Thomas; Muessig, Jonas H.; Pentecost, Leanne; Radacki, Krzysztof; Sen, Sakya S.; Vargas, Alfredo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 49
• Pages of publication: 16140 - 16147
• a: 13.0165 ± 0.0008 Å
• b: 22.8785 ± 0.0015 Å
• c: 18.2202 ± 0.0013 Å
• α: 90°
• β: 91.732 ± 0.002°
• γ: 90°
• Cell volume: 5423.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0353
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections included in the refinement: 0.0602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No