Information card for entry 4079061

Structure parameters

• Formula: C63 H100 B11 Cl2 N O4 P2 Pd Sn
• Calculated formula: C63 H100 B11 Cl2 N O4 P2 Pd Sn
• SMILES: O1c2c3C(c4c1c(ccc4)[P](c1ccccc1)(c1ccccc1)[Pd]([Sn]1456[BH]789[B]%10%111([BH]1%128[BH]8%139[BH]947[BH]475[BH]56%10[BH]6%11%12[BH]%1018[BH]456[BH]%1397%10)[P](c1ccccc1)(c1ccccc1)c2ccc3)(Cl)Cl)(C)C.[NH+](CCCC)(CCCC)CCCC.O(CC)CC.O(CC)CC.O(CC)CC
• Title of publication: Germa- and Stanna-closo-dodecaborate in Reaction with [PdCl2(Xantphos)]: P‒C and B‒H Bond Activation
• Authors of publication: Dimmer, Jörg-Alexander; Hornung, Martin; Wütz, Tobias; Wesemann, Lars
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 20
• Pages of publication: 7044
• a: 20.2731 ± 0.0012 Å
• b: 14.3171 ± 0.0007 Å
• c: 25.7675 ± 0.0014 Å
• α: 90°
• β: 107.057 ± 0.004°
• γ: 90°
• Cell volume: 7150.1 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 9
• 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: 0.1269
• Residual factor for significantly intense reflections: 0.09
• Weighted residual factors for significantly intense reflections: 0.1803
• Weighted residual factors for all reflections included in the refinement: 0.1967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No