Information card for entry 7126613

Structure parameters

• Formula: C50 H99 I2 Li2 Mo2 N4 O1.5 P4
• Calculated formula: C50 H99 I2 Li2 Mo2 N4 O1.5 P4
• SMILES: [I]1[Mo]23([P](Cc4n3c(cc4)C[P]2(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)N2[Li]31[I][Mo]14([P](Cc5n4c(cc5)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)N3[Li]2[O](CC)CC.O(CC)CC
• Title of publication: Preparation and reactivity of molybdenum complexes bearing pyrrole-based PNP-type pincer ligand.
• Authors of publication: Tanabe, Yoshiaki; Sekiguchi, Yoshiya; Tanaka, Hiromasa; Konomi, Asuka; Yoshizawa, Kazunari; Kuriyama, Shogo; Nishibayashi, Yoshiaki
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 51
• Pages of publication: 6933 - 6936
• a: 15.1684 ± 0.0004 Å
• b: 20.9015 ± 0.0006 Å
• c: 21.1912 ± 0.0005 Å
• α: 84.099 ± 0.006°
• β: 86.66 ± 0.006°
• γ: 69.37 ± 0.005°
• Cell volume: 6252.6 ± 0.4 ų
• Cell temperature: 183 K
• Ambient diffraction temperature: 183 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No