Information card for entry 4122004

Structure parameters

• Formula: C42 H58 Mo2 O6
• Calculated formula: C42 H58 Mo2 O6
• SMILES: [Mo]1234[Mo]([O]=C(O1)C)(OC(=[O]2)C)([O]=C(O3)C)[C]1(=C(c2c4c(ccc2)c2c(cc(cc2C(C)C)C(C)C)C(C)C)C(=CC(=C1)C(C)C)C(C)C)C(C)C
• Title of publication: Terphenyl complexes of molybdenum and tungsten with quadruple metal-metal bonds and bridging carboxylate ligands.
• Authors of publication: Carrasco, Mario; Mendoza, Irene; Faust, Michelle; López-Serrano, Joaquín; Peloso, Riccardo; Rodríguez, Amor; Alvarez, Eleuterio; Maya, Celia; Power, Philip P.; Carmona, Ernesto
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 25
• Pages of publication: 9173 - 9180
• a: 12.964 ± 0.0007 Å
• b: 17.3636 ± 0.0008 Å
• c: 18.9563 ± 0.0008 Å
• α: 90°
• β: 109.657 ± 0.003°
• γ: 90°
• Cell volume: 4018.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1248
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1397
• Weighted residual factors for all reflections included in the refinement: 0.1735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No