Information card for entry 4086711

Structure parameters

• Common name: jonrcr01
• Chemical name: (tBu-PONOP)Mo(CO)3
• Formula: C24 H39 Mo N O5 P2
• Calculated formula: C24 H39 Mo N O5 P2
• SMILES: [Mo]12([P](Oc3[n]2c(O[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]
• Title of publication: Synthesis, Characterization, and Reactivities of Molybdenum and Tungsten PONOP Pincer Complexes
• Authors of publication: Castro-Rodrigo, Ruth; Chakraborty, Sumit; Munjanja, Lloyd; Brennessel, William W.; Jones, William D.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 18
• Pages of publication: 3124
• a: 14.864 ± 0.005 Å
• b: 13.125 ± 0.004 Å
• c: 15.573 ± 0.005 Å
• α: 90°
• β: 117.983 ± 0.006°
• γ: 90°
• Cell volume: 2682.9 ± 1.5 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 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: 0.045
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No