Information card for entry 7711896

Structure parameters

• Chemical name: Carbonyl-eta2-diphenylphosphanylethyne-hydrido{tris(3,4,5-trimethylpyrazolyl)borato}-thiophenolato-tungsten(II)
• Formula: C39 H44 B N6 O P S W
• Calculated formula: C39 H44 B N6 O P S W
• SMILES: [W]123(Sc4ccccc4)([n]4n(c(c(c4C)C)C)[BH](n4[n]1c(c(c4C)C)C)n1[n]2c(c(c1C)C)C)([CH]#[C]3P(c1ccccc1)c1ccccc1)C#[O]
• 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: 11.0623 ± 0.0009 Å
• b: 17.6935 ± 0.0017 Å
• c: 19.5062 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3818 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No