Information card for entry 1574195

Structure parameters

• Formula: C40.5 H61 Mo O3 P2 S
• Calculated formula: C40.5 H61 Mo O3 P2 S
• Title of publication: Dinitrogen Reduction to Ammonia with a Pincer Mo Complex: New Insights into the Mechanism of Nitride-to-Ammonia Conversion
• Authors of publication: Mandal, Souvik; Zhou, Xiaoguang; Bruch, Quinton; Allen, Rachel N.; Giordano, Laurence W.; Walker, Nicholas J. I.; Emge, Thomas J.; Hasanayn, Faraj; Miller, Alexander J. M.; Malakar, Santanu; Goldman, Alan S.
• Journal of publication: Chemical Science
• Year of publication: 2025
• a: 11.6654 ± 0.0009 Å
• b: 19.2138 ± 0.0015 Å
• c: 19.8632 ± 0.0016 Å
• α: 93.254 ± 0.002°
• β: 103.495 ± 0.002°
• γ: 105.235 ± 0.002°
• Cell volume: 4143.8 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0856
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No