Information card for entry 7035443

Structure parameters

• Formula: C53 H49 Cl10 Ir N6 P2
• Calculated formula: C53 H49 Cl10 Ir N6 P2
• SMILES: [Ir]1234(Cl)([P](c5nnn(c5c5n(nnc5[P]1(c1ccccc1)c1ccccc1)Cc1ccccc1)Cc1ccccc1)(c1ccccc1)c1ccccc1)[CH]1CC[CH]2=[CH]3CC[CH]4=1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(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: 14.3765 ± 0.0003 Å
• b: 14.3894 ± 0.0003 Å
• c: 16.3672 ± 0.0003 Å
• α: 113.044 ± 0.002°
• β: 95.93 ± 0.002°
• γ: 111.798 ± 0.002°
• Cell volume: 2767.68 ± 0.13 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections included in the refinement: 0.0629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No