Information card for entry 1574197

Structure parameters

• Formula: C41 H65.5 Mo N O2 P2 S
• Calculated formula: C41 H65.5 Mo N O2 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 J.; 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
• Journal volume: 16
• Journal issue: 17
• Pages of publication: 7347 - 7365
• a: 31.877 ± 0.008 Å
• b: 14.204 ± 0.004 Å
• c: 18.861 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8540 ± 4 ų
• Cell temperature: 426 ± 2 K
• Ambient diffraction temperature: 426 ± 2 K
• Number of distinct elements: 7
• Space group number: 54
• Hermann-Mauguin space group symbol: P c c a
• Hall space group symbol: -P 2a 2ac
• Residual factor for all reflections: 0.1222
• Residual factor for significantly intense reflections: 0.0913
• Weighted residual factors for significantly intense reflections: 0.1875
• Weighted residual factors for all reflections included in the refinement: 0.2014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No