Information card for entry 7709118

Structure parameters

• Chemical name: Carbonyl-bromido-tris{hydrido(3,4,5-trimethylpyrazolyl)borato}tungsten(II)-(μ-η2-C,C?-κ2-C,N-prop-1-in-1,3-diylpyridine)-bis(2,2-phendiylpyridine)iridium(III)
• Formula: C53 H58 B Br Cl8 Ir N9 O W
• Calculated formula: C49 H50 B Br Ir N9 O W
• SMILES: Br[W]123([n]4n([BH](n5[n]1c(c(c5C)C)C)n1[n]2c(c(c1C)C)C)c(c(c4C)C)C)([C]1=[C]3C[Ir]23([n]4c1cccc4)([n]1ccccc1c1ccccc21)[n]1ccccc1c1ccccc31)C#[O]
• Title of publication: Development and application of redox-active cyclometallating ligands based on W(II) alkyne complexes
• Authors of publication: Hüttenschmidt, Mareike; Lange, Helge; Cordero, Miguel A. Argüello; Villinger, Alexander; Lochbrunner, Stefan; Seidel, Wolfram Willy
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 10.103 ± 0.002 Å
• b: 16.208 ± 0.004 Å
• c: 18.094 ± 0.004 Å
• α: 85.391 ± 0.006°
• β: 75.116 ± 0.005°
• γ: 75.734 ± 0.005°
• Cell volume: 2774.7 ± 1.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.1042
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No