Information card for entry 7021620

Structure parameters

• Formula: C30 H36 N4 O10 V2
• Calculated formula: C30 H36 N4 O10 V2
• SMILES: c12ccccc1C=[N]1N=C(O[V]1(O2)(=O)OCC)c1ccc(C2=N[N]3=Cc4c(cccc4)O[V]3(O2)(=O)OCC)cc1.C(C)O.C(C)O
• Title of publication: A new binuclear oxovanadium(v) complex as a catalyst in combination with pyrazinecarboxylic acid (PCA) for efficient alkane oxygenation by H2O2.
• Authors of publication: Sutradhar, Manas; Shvydkiy, Nikita V.; Guedes da Silva, M Fátima C; Kirillova, Marina V.; Kozlov, Yuriy N.; Pombeiro, Armando J. L.; Shul'pin, Georgiy B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 33
• Pages of publication: 11791 - 11803
• a: 8.8519 ± 0.0005 Å
• b: 9.8955 ± 0.0006 Å
• c: 10.3659 ± 0.0006 Å
• α: 78.91 ± 0.003°
• β: 68.375 ± 0.003°
• γ: 65.88 ± 0.003°
• Cell volume: 769.45 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No