Information card for entry 4125306

Structure parameters

• Chemical name: W-complex
• Formula: C42 H60 N6 W2
• Calculated formula: C42 H60 N6 W2
• SMILES: [c]12([c]3([c]([c]4([c]15C)C)(C)[W]1672345(=[N]=[W]234586([c]9([c]3([c]4([c]5([c]89C)C)C)C)C)(=[N]=7)[N](=C(N2CC)c2ccccc2)CC)[N](=C(N1CC)c1ccccc1)CC)C)C
• 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: 9.2992 ± 0.0008 Å
• b: 10.5263 ± 0.0009 Å
• c: 10.8305 ± 0.0009 Å
• α: 68.863 ± 0.0011°
• β: 83.4357 ± 0.0011°
• γ: 80.1046 ± 0.0012°
• Cell volume: 972.54 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0167
• Residual factor for significantly intense reflections: 0.016
• Weighted residual factors for significantly intense reflections: 0.0386
• Weighted residual factors for all reflections included in the refinement: 0.0389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No