Information card for entry 7041792

Structure parameters

• Formula: C59 H67 B20 Cl2 N2 P3 Pd S2
• Calculated formula: C59 H67 B20 Cl2 N2 P3 Pd S2
• SMILES: [Pd]1(S[C]2345[B]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)[H]1)(S[C]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%141([BH]1%15%12[BH]%129%11[BH]968[BH]625[BH]3%141[BH]%15%1296)[C]47%10%13N=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl
• 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: 12.3514 ± 0.0008 Å
• b: 14.71 ± 0.0009 Å
• c: 20.6311 ± 0.0013 Å
• α: 71.407 ± 0.002°
• β: 87.315 ± 0.003°
• γ: 67.325 ± 0.002°
• Cell volume: 3265.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No