Information card for entry 7711898

Structure parameters

• Chemical name: η2-{bis(diphenylphosphanyl)ethyne}-carbonyl-fluorido-hydrido{tris(3,4,5-trimethylpyrazolyl)borato}-tungsten(II)
• Formula: C47 H50 B Cl6 F N6 O P2 W
• Calculated formula: C45 H48 B F N6 O P2 W
• SMILES: [W]123(F)([n]4n([BH](n5[n]1c(C)c(c5C)C)n1[n]2c(C)c(c1C)C)c(c(c4C)C)C)([C](P(c1ccccc1)c1ccccc1)#[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: 11.5877 ± 0.001 Å
• b: 13.9252 ± 0.0012 Å
• c: 16.8414 ± 0.0015 Å
• α: 86.448 ± 0.004°
• β: 78.987 ± 0.004°
• γ: 68.149 ± 0.004°
• Cell volume: 2475.7 ± 0.4 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: 0.0424
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No