Information card for entry 7021681

Structure parameters

• Formula: C30 H31 Cl3 N O9 V
• Calculated formula: C30 H31 Cl3 N O9 V
• SMILES: [V]12(=O)(Oc3c(C=[N]2[C@H]2[C@@H](OCc4ccccc4)O[C@H]4[C@@H](O[C@@H](OC4)c4ccccc4)[C@@H]2O1)cccc3OC)OC.ClC(Cl)Cl
• Title of publication: Chiral vanadium(v) complexes with 2-aminoglucose Schiff-base ligands and their solution configurations: synthesis, structures, and DFT calculations.
• Authors of publication: Mohammadnezhad, Gholamhossein; Böhme, Michael; Geibig, Daniel; Burkhardt, Anja; Görls, Helmar; Plass, Winfried
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 33
• Pages of publication: 11812 - 11823
• a: 6.1039 ± 0.0001 Å
• b: 18.2392 ± 0.0004 Å
• c: 14.3543 ± 0.0003 Å
• α: 90°
• β: 97.138 ± 0.001°
• γ: 90°
• Cell volume: 1585.68 ± 0.05 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133.15 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0269
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No