Information card for entry 4086463

Structure parameters

• Chemical name: Mo-complex
• Formula: C27 H40 Mo N2 O
• Calculated formula: C27 H40 Mo N2 O
• SMILES: [Mo]123456(C#[O])([CH2]=[CH]1c1ccccc1)([N](=C(C)N2C(C)C)C(C)C)[c]1([c]3([c]4([c]5([c]61C)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: 16.8649 ± 0.0014 Å
• b: 15.3436 ± 0.0013 Å
• c: 19.7758 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5117.3 ± 0.7 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: 0.0232
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0458
• Weighted residual factors for all reflections included in the refinement: 0.0471
• 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