Information card for entry 7709156

Structure parameters

• Formula: C51 H63 I Mo N2 O2 P2
• Calculated formula: C51 H63 I Mo N2 O2 P2
• SMILES: I[Mo]123([P](C(c4[n]3c(ccc4)C[P]1(C(C)(C)C)C(C)(C)C)C(=C(c1ccccc1)c1ccccc1)O2)(C(C)(C)C)C(C)(C)C)=NC(=O)C(c1ccccc1)c1ccccc1
• 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: 12.6123 ± 0.0005 Å
• b: 17.4852 ± 0.0005 Å
• c: 23.5748 ± 0.0008 Å
• α: 90°
• β: 102.857 ± 0.004°
• γ: 90°
• Cell volume: 5068.6 ± 0.3 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: 0.0826
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1645
• Weighted residual factors for all reflections included in the refinement: 0.178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No