Information card for entry 7043365

Structure parameters

• Chemical name: {μ-Bis(diphenylphosphanyl)acetylene}-[(carbonyl){hydridotris(3,4,5-trimethylpyrazolyl)borate}(iodido)-η2-C,C?-tungsten(II)]-[tetracarbonyl-κ2-P,P?-molybdenum(0)]
• Formula: C49 H48 B I Mo N6 O5 P2 W
• Calculated formula: C49 H48 B I Mo N6 O5 P2 W
• SMILES: I[W]123([n]4n(c(c(c4C)C)C)[BH](n4[n]2c(C)c(c4C)C)n2[n]1c(c(c2C)C)C)(C#[O])[C]1#[C]3[P](c2ccccc2)(c2ccccc2)[Mo]([P]1(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])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: 13.0382 ± 0.0004 Å
• b: 22.1495 ± 0.0006 Å
• c: 16.9858 ± 0.0005 Å
• α: 90°
• β: 94.388 ± 0.002°
• γ: 90°
• Cell volume: 4890.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0605
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No