Information card for entry 1568960

Structure parameters

• Formula: C56 H110 Cl6 N4 O25 V6
• Calculated formula: C56 H110 Cl6 N4 O25 V6
• SMILES: C12(C[O]3[V]456([O](C1)[V]178([O](C2)[V]293([O]3%1058[V]5(O1)(O4)(=O)[O]1CC4(C[O]5[V]%10(O7)([O](C4)[V]31(O2)(=O)O6)(O9)=O)NC(=O)COC(=O)CCCC)=O)=O)=O)NC(=O)COC(=O)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.C(Cl)(Cl)Cl.[N+](CCCC)(CCCC)(CCCC)CCCC.C(Cl)(Cl)Cl
• Title of publication: Rational synthesis of elusive organic-inorganic hybrid metal-oxo clusters: formation and post-functionalization of hexavanadates.
• Authors of publication: Salazar Marcano, David E.; Kalandia, Givi; Moussawi, Mhamad Aly; Van Hecke, Kristof; Parac-Vogt, Tatjana N
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 20
• Pages of publication: 5405 - 5414
• a: 10.631 ± 0.0001 Å
• b: 19.74 ± 0.0002 Å
• c: 18.5098 ± 0.0002 Å
• α: 90°
• β: 90.019 ± 0.001°
• γ: 90°
• Cell volume: 3884.39 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0558
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No