Information card for entry 4086465

Structure parameters

• Chemical name: Mo-complex JPR-5-57
• Formula: C23 H38 Mo N2 O3
• Calculated formula: C23 H38 Mo N2 O3
• SMILES: [Mo]123456(C#[O])(OCC(C1=O)C)([N](C(C)C)=C(C)N3C(C)C)[c]1([c]2([c]6([c]5([c]41C)C)C)C)C
• Title of publication: Small-Molecule Activation within the Group 6 Complexes (η5-C5Me5)[N(iPr)C(Me)N(iPr)]M(CO)(L) for M = Mo, W and L = N2, NCMe, η2-Alkene, SMe2, C3H6O
• Authors of publication: Farrell, Wesley S.; Yonke, Brendan L.; Reeds, Jonathan P.; Zavalij, Peter Y.; Sita, Lawrence R.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 8
• Pages of publication: 1132
• a: 16.53 ± 0.0018 Å
• b: 16.7134 ± 0.0018 Å
• c: 16.7288 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4621.7 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0272
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections included in the refinement: 0.0491
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No