Information card for entry 7045248

Structure parameters

• Formula: C54 H97 Cl2 N5 O36 V8
• Calculated formula: C54 H97 Cl2 N5 O36 V8
• SMILES: [V]123(Cl)([O]=C4O[V]5([O]=C6O[V]7([O]=C8O[V]([O]=C(O1)COCC1=[O][V]9%10(OC(=[O][V]%11(Cl)(OC(=[O][V]%12(OC(=[O][V](O1)(=O)(O%10)O%12)COC4)(=O)O%11)COC6)(=O)O9)COC8)=O)(=O)(O2)O7)(=O)O5)(=O)O3)=O.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.N#CC.N#CC.N#CC
• Title of publication: Halide encapsulation by dicarboxylate oxido-vanadium cage complexes.
• Authors of publication: Gómez, Margarita; Pastor, Antonio; Álvarez, Eleuterio; Olloqui-Sariego, José Luis; Galindo, Agustín
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 7
• Pages of publication: 2183 - 2191
• a: 16.3158 ± 0.0006 Å
• b: 16.3786 ± 0.0006 Å
• c: 16.7821 ± 0.0006 Å
• α: 90.953 ± 0.001°
• β: 117.978 ± 0.001°
• γ: 93.352 ± 0.001°
• Cell volume: 3948.8 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0549
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No