Information card for entry 7709151

Structure parameters

• Formula: C41 H61 I Mo N4 O3 P2
• Calculated formula: C41 H61 I Mo N4 O3 P2
• SMILES: I[Mo]123([P](C(c4[n]3c(ccc4)C[P]1(C(C)(C)C)C(C)(C)C)/C(=N/c1ccccc1)O2)(C(C)(C)C)C(C)(C)C)=NC(=O)Nc1ccccc1.O1CCCC1
• Title of publication: Reactivity of molybdenum-nitride complex bearing pyridine-based PNP-type pincer ligand toward carbon-centered electrophiles.
• Authors of publication: Itabashi, Takayuki; Arashiba, Kazuya; Kuriyama, Shogo; Nishibayashi, Yoshiaki
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2022
• Journal volume: 51
• Journal issue: 5
• Pages of publication: 1946 - 1954
• a: 14.8514 ± 0.0003 Å
• b: 14.5855 ± 0.0003 Å
• c: 20.1014 ± 0.0005 Å
• α: 90°
• β: 102.659 ± 0.002°
• γ: 90°
• Cell volume: 4248.42 ± 0.17 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No