Information card for entry 7036754

Structure parameters

• Common name: 1,3-bis(2,6-diisopropylphenyl)-2-(4-methylphenyl)-3-aza-1λ3-phosphapropene molybdenum pentacarbonyl complex
• Chemical name: (aZ)-N-[2,6-bis(1-methylethyl)phenyl]-a-[[2,6-bis(1-methylethyl)phenyl] phosphinidene]-4-methyl-benzenemethanamine molybdenum pentacarbonyl complex
• Formula: C37 H42 Mo N O5 P
• Calculated formula: C37 H42 Mo N O5 P
• SMILES: [Mo](/[P](=C(Nc1c(C(C)C)cccc1C(C)C)\c1ccc(C)cc1)c1c(C(C)C)cccc1C(C)C)(C#[O])(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Metal carbonyl complexes of phosphaamidines. Coordinative integrity detected in C-amino(λ(3),σ(2))-phosphaalkene isomers coordinated through n(P) HOMO-1 donor orbitals.
• Authors of publication: Masuda, Jason D.; Boeré, René T
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 5
• Pages of publication: 2102 - 2115
• a: 10.5913 ± 0.0008 Å
• b: 12.2632 ± 0.001 Å
• c: 14.8639 ± 0.0013 Å
• α: 84.783 ± 0.01°
• β: 79.008 ± 0.01°
• γ: 71.596 ± 0.009°
• Cell volume: 1797.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 0.912
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No