Information card for entry 1568959

Structure parameters

• Formula: C44 H90 Cl2 N4 O21 V6
• Calculated formula: C44 H90 Cl2 N4 O21 V6
• SMILES: C12(C[O]3[V]456(O[V]789(O[V]%10%11([O]4C2)([O](C1)[V]123([O]357%10[V]4(O%11)(O1)(=O)[O]1CC(C[O]94)(C[O]8[V]31(O6)(O2)=O)NC(=O)CCl)=O)=O)=O)=O)NC(=O)CCl.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC
• 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: 10.7293 ± 0.0006 Å
• b: 11.8938 ± 0.0008 Å
• c: 12.7361 ± 0.0008 Å
• α: 112.102 ± 0.006°
• β: 97.669 ± 0.005°
• γ: 93.798 ± 0.005°
• Cell volume: 1480.33 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0859
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No