Information card for entry 7120127

Structure parameters

• Chemical name: [(Carbonyl)(cyanido)(ethinyldiphenylphosphine){hydridotris(3,4,5-trimethylpyrazolyl)borate}tungsten(II)]
• Formula: C50.5 H78.6 B N7 O P W
• Calculated formula: C34 H39 B N7 O P W
• SMILES: [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](#[CH]3)P(c1ccccc1)c1ccccc1)(C#[O])[C]#N
• Title of publication: Synthesis and activation potential of an open shell diphosphine.
• Authors of publication: Helmdach, Kai; Ludwig, Stephan; Villinger, Alexander; Hollmann, Dirk; Kösters, Jutta; Seidel, Wolfram W.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• a: 16.4962 ± 0.001 Å
• b: 10.3883 ± 0.0007 Å
• c: 22.0051 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3771 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• 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: 0.0787
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No