Information card for entry 4078032

Structure parameters

• Formula: C45 H39 Mo O5 P3
• Calculated formula: C45 H39 Mo O5 P3
• SMILES: C([Mo]1(C#[O])(C#[O])(C#[O])[P](c2ccccc2)(CC(C[P]1(c1ccccc1)c1ccccc1)(C)CP(=O)(c1ccccc1)c1ccccc1)c1ccccc1)#[O]
• Title of publication: Photochemically Generated Transients from κ2- and κ3-Triphos Derivatives of Group 6 Metal Carbonyls and Their Reactivity with Olefins
• Authors of publication: Kyran, Samuel J.; Muhammad, Sohail; Knestrick, Matthew; Bengali, Ashfaq A.; Darensbourg, Donald J.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 8
• Pages of publication: 3163
• a: 9.735 ± 0.006 Å
• b: 9.906 ± 0.006 Å
• c: 21.266 ± 0.013 Å
• α: 82.99 ± 0.007°
• β: 76.863 ± 0.007°
• γ: 83.283 ± 0.007°
• Cell volume: 1974 ± 2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No