Information card for entry 7025735

Structure parameters

• Formula: C49 H97 B22 N5 P2 Pd S2 Sn2
• Calculated formula: C49 H97 B22 N5 P2 Pd S2 Sn2
• SMILES: c1(ccccc1)[P]1(c2ccccc2)CCC[P](c2ccccc2)(c2ccccc2)[Pd]1(S[Sn]1234[BH]567[BH]893[BH]3%10%11[BH]%1228[BH]281[BH]13%12[BH]3%122[BH]26([BH]59%10[BH]%111%122)[BH]4783)S[Sn]1234[BH]567[BH]891[BH]1%103[BH]3%114[BH]425[BH]256[BH]634[BH]31%11[BH]126[BH]8%103[BH]7951.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.N#CC.N#CC.N#CC
• Title of publication: Chalcogen chemistry of group(IV) closo-dodecaborates, synthesis, theory and coordination chemistry.
• Authors of publication: Dimmer, Jörg-Alexander; Hornung, Martin; Weigend, Florian; Wesemann, Lars
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 32
• Pages of publication: 7504 - 7512
• a: 12.2389 ± 0.0006 Å
• b: 22.412 ± 0.0015 Å
• c: 26.235 ± 0.0012 Å
• α: 90°
• β: 101.54 ± 0.004°
• γ: 90°
• Cell volume: 7050.7 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.095
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No