Information card for entry 4125977

Structure parameters

• Formula: C38 H59 F3 Mo N5 O4 S
• Calculated formula: C38 H59 F3 Mo N5 O4 S
• SMILES: [Mo]12(OS(=O)(=O)C(F)(F)F)([NH3])([NH3])[N](=C(c3[n]1c(ccc3)C(=[N]2c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C.O(CC)CC
• Title of publication: Ammonia Activation, H2 Evolution and Nitride Formation from a Molybdenum Complex with a Chemically and Redox Noninnocent Ligand.
• Authors of publication: Margulieux, Grant W.; Bezdek, Máté J; Turner, Zoë R; Chirik, Paul J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 17
• Pages of publication: 6110 - 6113
• a: 16.2897 ± 0.0009 Å
• b: 16.2897 ± 0.0009 Å
• c: 32.2513 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7411.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No