Information card for entry 7048689

Structure parameters

• Formula: C37 H59 Fe I Mo N2 O P2
• Calculated formula: C37 H53 Fe I Mo N2 O P2
• 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: 21.9017 ± 0.001 Å
• b: 15.3078 ± 0.0008 Å
• c: 13.875 ± 0.0006 Å
• α: 90°
• β: 120.601 ± 0.009°
• γ: 90°
• Cell volume: 4004 ± 0.5 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 8
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0792
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No