Information card for entry 4079032

Structure parameters

• Formula: C9 H12 Cu F3 N4 O
• Calculated formula: C9 H12 Cu F3 N4 O
• SMILES: [Cu]([N]#CC)([N]#CC)([N]#CC)[N]#CC.FC(F)(F)[O-]
• Title of publication: Oxygen-Bound Trifluoromethoxide Complexes of Copper and Gold
• Authors of publication: Zhang, Cheng-Pan; Vicic, David A.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 22
• Pages of publication: 7812
• a: 23.948 ± 0.006 Å
• b: 8.3943 ± 0.0019 Å
• c: 20.504 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4121.9 ± 1.6 ų
• Cell temperature: 273 K
• Ambient diffraction temperature: 273 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.3851
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No