Information card for entry 4125303

Structure parameters

• Chemical name: Mo-complex
• Formula: C47 H72 Mo2 N6
• Calculated formula: C42 H60 Mo2 N6
• SMILES: C1(c2ccccc2)=[N](CC)[Mo]2345([N]#[N][Mo]6789%10([N](=C(c%11ccccc%11)N%10CC)CC)[c]%10([c]6([c]7([c]8([c]9%10C)C)C)C)C)([c]6([c]2([c]3([c]4([c]56C)C)C)C)C)N1CC
• 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: 9.0973 ± 0.0006 Å
• b: 12.1312 ± 0.0008 Å
• c: 12.6499 ± 0.0008 Å
• α: 61.9968 ± 0.0012°
• β: 86.9618 ± 0.0013°
• γ: 82.3284 ± 0.0012°
• Cell volume: 1221.5 ± 0.14 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 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: 0.0351
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0671
• 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