Information card for entry 1565312

Structure parameters

• Formula: C42 H62 N4 O10 V2
• Calculated formula: C42 H62 N4 O10 V2
• SMILES: c12c(cc(cc1C=[N]1[C@]3(C[O]4[V]51(O2)(=O)[O]1[V]24(OC3)([N](=Cc3c(c(cc(c3)C(C)(C)C)C(C)(C)C)O2)[C@@](C1)(CO)CO5)=O)CO)C(C)(C)C)C(C)(C)C.C(#N)C.C(#N)C
• Title of publication: Bioinspired Mo, W and V complexes bearing a highly hydroxyl-functionalized Schiff base ligand
• Authors of publication: Salonen, Pasi; Peuronen, Anssi; Lehtonen, Ari
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 503
• Pages of publication: 119414
• a: 16.5881 ± 0.0005 Å
• b: 11.6102 ± 0.0003 Å
• c: 12.0429 ± 0.0003 Å
• α: 90°
• β: 109.853 ± 0.003°
• γ: 90°
• Cell volume: 2181.51 ± 0.11 ų
• Cell temperature: 119.98 ± 0.13 K
• Ambient diffraction temperature: 119.98 ± 0.13 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No