Information card for entry 7043364

Structure parameters

• Chemical name: [η2-C,C?-{bis(diisopropylphosphanyl)acetylene}(carbonyl){hydridotris(3,4,5-trimethylpyrazolyl)borate}(iodido)-tungsten(II)]
• Formula: C33 H56 B I N6 O P2 W
• Calculated formula: C33 H56 B I N6 O P2 W
• SMILES: [W]123(I)([n]4n([BH](n5[n]1c(C)c(c5C)C)n1[n]2c(C)c(c1C)C)c(c(c4C)C)C)([C](#[C]3P(C(C)C)C(C)C)P(C(C)C)C(C)C)C#[O]
• Title of publication: Sterically Encumbered Metalla-diphosphines: Unlocking Alkyne Rotation by PtII Coordination
• Authors of publication: Helmdach, Kai; Dörk, Stephan; Villinger, Alexander; Seidel, Wolfram Willy
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 10.772 ± 0.0003 Å
• b: 10.9323 ± 0.0003 Å
• c: 18.1301 ± 0.0006 Å
• α: 100.651 ± 0.001°
• β: 102.567 ± 0.002°
• γ: 104.278 ± 0.001°
• Cell volume: 1954.28 ± 0.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections included in the refinement: 0.0589
• 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: No
• Has Fobs: No