Information card for entry 7709152

Structure parameters

• Formula: C69 H65 B F24 Mo N2 O3 P2
• Calculated formula: C69 H65 B F24 Mo N2 O3 P2
• SMILES: [Mo]1234([P](Cc5[n]3c(ccc5)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)([O]=C(O[C]4(=[O]2)c1ccccc1)c1ccccc1)#N.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• 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: 13.3884 ± 0.0003 Å
• b: 14.0757 ± 0.0004 Å
• c: 37.3799 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7044.3 ± 0.3 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0993
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.1866
• Weighted residual factors for all reflections included in the refinement: 0.2002
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No