Information card for entry 1574199

Structure parameters

• Formula: C38 H63.5 Mo N5 O0.75 P2 S
• Calculated formula: C38 H63.5 Mo N5 O0.75 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: 31.9495 ± 0.0003 Å
• b: 14.14073 ± 0.00019 Å
• c: 18.9898 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8579.39 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0667
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No