Information card for entry 1574196

Structure parameters

• Formula: C35 H55 I Mo N P2 S
• Calculated formula: C35 H55 I Mo N 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: 10.0985 ± 0.0017 Å
• b: 12.043 ± 0.002 Å
• c: 16.428 ± 0.003 Å
• α: 76.957 ± 0.003°
• β: 82.444 ± 0.003°
• γ: 73.782 ± 0.003°
• Cell volume: 1863.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1065
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No