Information card for entry 4031981

Structure parameters

• Formula: C42.5 H52 B Cl3 F4 I Ir N2 P
• Calculated formula: C42 H50 B Cl2 F4 I Ir N2 P
• SMILES: [Ir]12345(I)([P](N(C=[N]1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(c1ccccc1)c1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.ClCCl.[B](F)(F)(F)[F-]
• Title of publication: A modular approach to neutral P,N-ligands: synthesis and coordination chemistry.
• Authors of publication: Vasilenko, Vladislav; Roth, Torsten; Blasius, Clemens K.; Intorp, Sebastian N.; Wadepohl, Hubert; Gade, Lutz H.
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2016
• Journal volume: 12
• Pages of publication: 846 - 853
• a: 11.539 ± 0.004 Å
• b: 11.74 ± 0.004 Å
• c: 16.334 ± 0.006 Å
• α: 101.867 ± 0.01°
• β: 93.026 ± 0.007°
• γ: 94.659 ± 0.006°
• Cell volume: 2152.8 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.02
• Residual factor for significantly intense reflections: 0.0186
• Weighted residual factors for significantly intense reflections: 0.0463
• Weighted residual factors for all reflections included in the refinement: 0.047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No