Information card for entry 7014954

Structure parameters

• Formula: C40 H60 Cl3 F3 Mo N4 O4 S
• Calculated formula: C40 H60 Cl3 F3 Mo N4 O4 S
• SMILES: [Mo](=NCOC)(N(c1cc(C)cc(C)c1)C(C)(C)C)(N(c1cc(C)cc(C)c1)C(C)(C)C)N(c1cc(C)cc(C)c1)C(C)(C)C.FC(F)(F)S(=O)(=O)[O-].C(Cl)(Cl)Cl
• Title of publication: Nitrogen fixation to cyanide at a molybdenum center
• Authors of publication: Curley, John J.; Cozzolino, Anthony F.; Cummins, Christopher C.
• Journal of publication: Dalton Transactions
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 11
• Pages of publication: 2429
• a: 11.6455 ± 0.0008 Å
• b: 25.1555 ± 0.0017 Å
• c: 15.647 ± 0.001 Å
• α: 90°
• β: 90.994 ± 0.001°
• γ: 90°
• Cell volume: 4583.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0421
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No