Information card for entry 4112707

Structure parameters

• Common name: W(NC(O)CF3)(O2CCF3)(N[i-Pr]Ar)3
• Formula: C37 H48 F6 N4 O3 W
• Calculated formula: C37 H48 F6 N4 O3 W
• SMILES: [W](OC(=O)C(F)(F)F)(N(c1cc(cc(c1)C)C)C(C)C)(N(c1cc(cc(c1)C)C)C(C)C)(N(c1cc(cc(c1)C)C)C(C)C)=NC(=O)C(F)(F)F
• Title of publication: Organic Nitriles from Acid Chlorides: An Isovalent N for (O)Cl Exchange Reaction Mediated by a Tungsten Nitride Complex
• Authors of publication: Christopher R. Clough; Jane B. Greco; Joshua S. Figueroa; Paula L. Diaconescu; William M. Davis; Christopher C. Cummins
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 7742 - 7743
• a: 12.0919 ± 0.001 Å
• b: 16.4768 ± 0.0013 Å
• c: 20.0774 ± 0.0016 Å
• α: 91.902 ± 0.002°
• β: 100.977 ± 0.001°
• γ: 90.695 ± 0.001°
• Cell volume: 3924.1 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No