Information card for entry 7711900

Structure parameters

• Chemical name: η2-{Bis(diphenylphosphanyl)ethyne}-bromido-carbonyl-hydrido{tris(3,4,5-trimethylpyrazolyl)borato}-tungsten(II)
• Formula: C38 H51 B Br N6 O P W
• Calculated formula: C33 H39 B Br N6 O P W
• SMILES: [W]123(Br)([n]4n([BH](n5[n]1c(C)c(c5C)C)n1[n]2c(C)c(c1C)C)c(c(c4C)C)C)([C](#[CH]3)P(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: 16.5493 ± 0.0005 Å
• b: 10.3618 ± 0.0002 Å
• c: 22.0549 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3781.99 ± 0.17 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 8
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No