Information card for entry 1529074

Structure parameters

• Common name: VOLF-1
• Formula: C18 H18 F2 N O4 V
• Calculated formula: C18 H18 F2 N O4 V
• SMILES: [V]123(=O)OCC[N]3(Cc3c(O1)c(cc(F)c3)C)Cc1c(O2)c(cc(F)c1)C
• Title of publication: Long-Lived LMCT in a d0Vanadium(V) Complex by Internal Conversion to a State of 3dxyCharacter
• Authors of publication: Choing, Stephanie N.; Francis, Aaron J.; Clendenning, Graham; Schuurman, Michael S.; Sommer, Roger D.; Tamblyn, Isaac; Weare, Walter W.; Cuk, Tanja
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2015
• Journal volume: 119
• Journal issue: 30
• Pages of publication: 17029
• a: 17.7691 ± 0.0006 Å
• b: 7.9596 ± 0.0002 Å
• c: 25.4492 ± 0.0008 Å
• α: 90°
• β: 107.241 ± 0.002°
• γ: 90°
• Cell volume: 3437.67 ± 0.18 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.0553
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No