Information card for entry 2240025

Structure parameters

• Chemical name: <i>trans</i>-Acetyldicarbonyl-(<i>η</i>^5^-cyclopentadienyl)-\\ (dimethylphenylphosphine)-molybdenum(II)
• Formula: C17 H19 Mo O3 P
• Calculated formula: C17 H19 Mo O3 P
• SMILES: [Mo]1234([P](C)(C)c5ccccc5)(C#[O])(C#[O])(C(=O)C)[cH]5[cH]1[cH]2[cH]3[cH]45
• Title of publication: Crystal structures of <i>trans</i>-acetyldicarbonyl(<i>{η</i>}^5^-cyclopentadienyl)(dimethylphenylphosphane)molybdenum(II) and <i>trans</i>-acetyldicarbonyl(<i>{η</i>}^5^-cyclopentadienyl)(ethyldiphenylphosphane)molybdenum(II)
• Authors of publication: Whited, Matthew T.; Hofmeister, Gretchen E.; Hodges, Connor J.; Jensen, Laramie T.; Keyes, Samuel H.; Ngamnithiporn, Aurapat; Janzen, Daron E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: 216 - 220
• a: 16.374 ± 0.002 Å
• b: 6.8898 ± 0.001 Å
• c: 15.208 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1715.7 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.025
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.0435
• Weighted residual factors for all reflections included in the refinement: 0.0447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes