Information card for entry 7035441

Structure parameters

• Formula: C50 H46 Cl2 N10 P2 Pd
• Calculated formula: C50 H46 Cl2 N10 P2 Pd
• SMILES: [Pd]1(Cl)(Cl)[P](c2nnn(c2c2n(nnc2[P]1(c1ccccc1)c1ccccc1)Cc1ccccc1)Cc1ccccc1)(c1ccccc1)c1ccccc1.N#CC.N#CC.N#CC.N#CC
• Title of publication: Double [3 + 2]-dimerisation cascade synthesis of bis(triazolyl)bisphosphanes, a new scaffold for bidentate bisphosphanes.
• Authors of publication: Laborde, Coralie; Wei, Muh-Mei; van der Lee, Arie; Deydier, Eric; Daran, Jean-Claude; Volle, Jean-Noël; Poli, Rinaldo; Pirat, Jean-Luc; Manoury, Eric; Virieux, David
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 28
• Pages of publication: 12539 - 12545
• a: 22.5985 ± 0.0002 Å
• b: 10.81823 ± 0.00012 Å
• c: 20.4451 ± 0.0003 Å
• α: 90°
• β: 90.086 ± 0.001°
• γ: 90°
• Cell volume: 4998.33 ± 0.1 ų
• Cell temperature: 175 K
• Ambient diffraction temperature: 175 K
• Number of distinct elements: 6
• 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: 0.0487
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for all reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.0408
• Weighted residual factors for all reflections included in the refinement: 0.0408
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9571
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No