Information card for entry 7711899

Structure parameters

• Chemical name: Carbonyl-bromido-hydrido{tris(3,4,5-trimethylpyrazolyl)borato}-tungsten(II) {μ-η2-κ2-bis(diphenylphosphanylethyne)}-palladiumdichloride
• Formula: C48 H54 B Br Cl8 N6 O P2 Pd W
• Calculated formula: C48 H54 B Br Cl8 N6 O P2 Pd W
• SMILES: [BH]12n3[n]([W]4(Br)([n]5n1c(c(c5C)C)C)([n]1n2c(c(c1C)C)C)([C]1[P]([Pd](Cl)(Cl)[P]([C]4#1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#[O])c(c(c3C)C)C.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Tuning the potential of redox-active diphosphine ligands based on the alkyne complexes [Tp*W(CO)L{η²-C₂(PPh₂)₂}].
• Authors of publication: Ludwig, Stephan; Hamann, Friederike M.; Helmdach, Kai; Villinger, Alexander; Seidel, Wolfram W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• Journal volume: 52
• Journal issue: 2
• Pages of publication: 326 - 337
• a: 15.3742 ± 0.0016 Å
• b: 16.4883 ± 0.0018 Å
• c: 21.753 ± 0.002 Å
• α: 90°
• β: 91.629 ± 0.003°
• γ: 90°
• Cell volume: 5512 ± 1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 10
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No