Information card for entry 4086471

Structure parameters

• Chemical name: W-complex
• Formula: C21 H36 N2 O W
• Calculated formula: C21 H36 N2 O W
• SMILES: [W]123456(C#[O])([CH2]=[CH2]1)([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: 8.5609 ± 0.0004 Å
• b: 14.9826 ± 0.0006 Å
• c: 16.3968 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2103.13 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0222
• Residual factor for significantly intense reflections: 0.0203
• Weighted residual factors for significantly intense reflections: 0.0413
• Weighted residual factors for all reflections included in the refinement: 0.042
• 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