Information card for entry 4514154

Structure parameters

• Formula: C16 H11 F5 N3 O7 V
• Calculated formula: C16 H11 F5 N3 O7 V
• SMILES: [V]12([N](=Cc3c(ccc(c3)N(=O)=O)O2)N=C(c2c(c(c(c(c2F)F)F)F)F)O1)(=O)(OC)[OH]C
• Title of publication: Kinetics and DFT Studies of Photoredox Carbon‒Carbon Bond Cleavage Reactions by Molecular Vanadium Catalysts under Ambient Conditions
• Authors of publication: Gazi, Sarifuddin; Đokić, Miloš; Moeljadi, Adhitya Mangala Putra; Ganguly, Rakesh; Hirao, Hajime; Soo, Han Sen
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 7
• Pages of publication: 4682
• a: 7.8153 ± 0.0007 Å
• b: 11.0933 ± 0.001 Å
• c: 11.0932 ± 0.0012 Å
• α: 78.955 ± 0.007°
• β: 85.104 ± 0.007°
• γ: 77.783 ± 0.006°
• Cell volume: 921.55 ± 0.16 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.1149
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No