Information card for entry 7048693

Structure parameters

• Formula: C37 H71 I5 Mo2 N2 P3
• Calculated formula: C21.75 H35.25 I2.25 Mo0.75 N0.75 P1.5
• Title of publication: Effect of substituents on molybdenum triiodide complexes bearing PNP-type pincer ligands toward catalytic nitrogen fixation
• Authors of publication: Itabashi, Takayuki; Mori, Okki; Arashiba, Kazuya; Eizawa, Aya; Nakajima, Kazunari; Nishibayashi, Yoshiaki
• Journal of publication: Dalton Transactions
• Year of publication: 2019
• a: 24.7398 ± 0.0005 Å
• b: 25.2842 ± 0.0005 Å
• c: 25.498 ± 0.003 Å
• α: 90°
• β: 118.7 ± 0.005°
• γ: 90°
• Cell volume: 13990.2 ± 1.8 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No