Information card for entry 4312836

Structure parameters

• Common name: 2_S
• Formula: C53 H74 Mo N4 O S
• Calculated formula: C53 H73.5 Mo N4 O S
• SMILES: [Mo](N(c1cc(cc(c1)C)C)C(C)(C)C)(N(c1cc(cc(c1)C)C)C(C)(C)C)(N(c1cc(cc(c1)C)C)C(C)(C)C)N=C(Sc1ccccc1)c1ccccc1.O(CC)CC
• Title of publication: Molybdenum Chalcogenobenzimidato Complexes: Radical Synthesis and Nitrile Extrusion via β-EPh (E = S, Se, and Te) Elimination
• Authors of publication: Arjun Mendiratta; Christopher C. Cummins; Olga P. Kryatova; Elena V. Rybak-Akimova; James E. McDonough; Carl D. Hoff
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 8621 - 8623
• a: 20.534 ± 0.002 Å
• b: 24.45 ± 0.002 Å
• c: 21.635 ± 0.002 Å
• α: 90°
• β: 111.261 ± 0.002°
• γ: 90°
• Cell volume: 10122.7 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0797
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1505
• Weighted residual factors for all reflections included in the refinement: 0.1585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No