Information card for entry 4080851

Structure parameters

• Common name: 1667 [W(PNP-tBu)(CO)3].THF (5c.THF)
• Chemical name: [W(PNP-tBu)(CO)3].THF (5c.THF)
• Formula: C28 H49 N3 O4 P2 W
• Calculated formula: C28 H49 N3 O4 P2 W
• SMILES: [W]12([P](Nc3[n]2c(N[P]1(C(C)(C)C)C(C)(C)C)ccc3)(C(C)(C)C)C(C)(C)C)(C#[O])(C#[O])C#[O].O1CCCC1
• Title of publication: Synthesis and Characterization of Hydrido Carbonyl Molybdenum and Tungsten PNP Pincer Complexes.
• Authors of publication: Oztopcu, Ozgür; Holzhacker, Christian; Puchberger, Michael; Weil, Matthias; Mereiter, Kurt; Veiros, Luis F.; Kirchner, Karl
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 10
• Pages of publication: 3042 - 3052
• a: 8.948 ± 0.0002 Å
• b: 16.2069 ± 0.0004 Å
• c: 21.6874 ± 0.0005 Å
• α: 90°
• β: 95.539 ± 0.001°
• γ: 90°
• Cell volume: 3130.41 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0226
• Residual factor for significantly intense reflections: 0.0202
• Weighted residual factors for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.0479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No