Information card for entry 4086468

Structure parameters

• Chemical name: W-complex
• Formula: C22 H40 N2 W
• Calculated formula: C22 H40 N2 W
• SMILES: [WH]1234567([CH2]=[C]1(C2)C)([N](=C(C)N3C(C)C)C(C)C)[c]1([c]4([c]5([c]6([c]71C)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: 15.1265 ± 0.0019 Å
• b: 9.0774 ± 0.0011 Å
• c: 16.571 ± 0.002 Å
• α: 90°
• β: 107.008 ± 0.0019°
• γ: 90°
• Cell volume: 2175.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No