Information card for entry 4116310

Structure parameters

• Formula: C36 H42 F6 P3 W
• Calculated formula: C36 H42 F6 P3 W
• SMILES: [WH3]12345([P](c6ccccc6)(c6ccccc6)CC[P]1(c1ccccc1)c1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Stable Paramagnetic Half-Sandwich Mo(V) and W(V) Polyhydride Complexes. Structural, Spectroscopic, Electrochemical, Theoretical, and Decomposition Mechanism Studies of [Cp*MH3(dppe)]+ (M = Mo, W)
• Authors of publication: Brett Pleune; Dolores Morales; Rita Meunier-Prest; Philippe Richard; Edmond Collange; James C. Fettinger; Rinaldo Poli
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 2209 - 2225
• a: 14.3763 ± 0.0008 Å
• b: 16.6844 ± 0.0015 Å
• c: 15.0123 ± 0.0012 Å
• α: 90°
• β: 100.424 ± 0.006°
• γ: 90°
• Cell volume: 3541.4 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.0713
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for all reflections: 0.0861
• Weighted residual factors for significantly intense reflections: 0.0767
• Goodness-of-fit parameter for all reflections: 1.076
• Goodness-of-fit parameter for significantly intense reflections: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No