Information card for entry 7041800

Structure parameters

• Formula: C68 H76 B20 Cl6 N2 P4 Pd S2
• Calculated formula: C68 H76 B20 Cl6 N2 P4 Pd S2
• SMILES: [Pd]1(S[C]2345[BH]678[BH]9%10%11[BH]%12%13%14[BH]%152([BH]2%16%13[BH]%13%10%12[BH]%1079[BH]736[BH]4%152[BH]%16%13%107)[C]58%11%14N=P(c2ccccc2)(c2ccccc2)c2ccccc2)(S[C]2345[BH]678[BH]9%10%11[BH]%12%13%14[BH]%152([BH]2%16%13[BH]%13%10%12[BH]%1079[BH]736[BH]4%152[BH]%16%13%107)[C]58%11%14N=P(c2ccccc2)(c2ccccc2)c2ccccc2)[P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Deactivation of the coordinating ability of the iminophosphorane group by the effect of ortho-carborane.
• Authors of publication: Crujeiras, Pablo; Rodríguez-Rey, José Luis; Sousa-Pedrares, Antonio
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 8
• Pages of publication: 2572 - 2593
• a: 13.0843 ± 0.0005 Å
• b: 20.6736 ± 0.0007 Å
• c: 29.9704 ± 0.0009 Å
• α: 90°
• β: 91.598 ± 0.002°
• γ: 90°
• Cell volume: 8103.8 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0874
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1687
• Weighted residual factors for all reflections included in the refinement: 0.1855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No