Information card for entry 7035440

Structure parameters

• Formula: C43 H35 Cl5 N6 P2 Pd
• Calculated formula: C43 H35 Cl5 N6 P2 Pd
• SMILES: [Pd]1(Cl)(Cl)[P](c2ccccc2)(c2c(c3c([P]1(c1ccccc1)c1ccccc1)nnn3Cc1ccccc1)n(nn2)Cc1ccccc1)c1ccccc1.ClC(Cl)Cl
• 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: 20.0222 ± 0.0003 Å
• b: 18.8861 ± 0.0004 Å
• c: 22.6056 ± 0.0004 Å
• α: 90°
• β: 94.2374 ± 0.0016°
• γ: 90°
• Cell volume: 8524.7 ± 0.3 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: 0.0727
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for all reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0247
• Weighted residual factors for all reflections included in the refinement: 0.0247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1177
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No