Information card for entry 4125304

Structure parameters

• Chemical name: W-complex
• Formula: C42 H60 N6 W2
• Calculated formula: C42 H60 N6 W2
• SMILES: C1(c2ccccc2)=[N]([W]2345([N]#[N][W]6789%10([c]%11([c]9([c]%10([c]7([c]8%11C)C)C)C)C)[N](=C(c7ccccc7)N6CC)CC)([c]6([c]4([c]5(C)[c]3([c]26C)C)C)C)N1CC)CC
• Title of publication: Steric Switching From Photochemical to Thermal Reaction Pathways for Enhanced Efficiency in Metal-Mediated Nitrogen Fixation.
• Authors of publication: Duman, Leila M.; Farrell, Wesley S.; Zavalij, Peter Y.; Sita, Lawrence R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• a: 8.9239 ± 0.0004 Å
• b: 14.315 ± 0.0007 Å
• c: 16.5395 ± 0.0008 Å
• α: 90°
• β: 91.9751 ± 0.0007°
• γ: 90°
• Cell volume: 2111.59 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections included in the refinement: 0.0542
• 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