Information card for entry 7006403

Structure parameters

• Formula: C73.5 H122.5 O29.75 V6
• Calculated formula: C72 H100 O29 V6
• SMILES: [V]1234([O](CCC)[V]56(OC(=[O][V]7([O](CCC)[V]89(OC(=[O][V]%10([O](CCC)[V](OC(=[O]1)c1ccccc1)([O]=C(O2)c1ccccc1)([O]%10CCC)(O4)=O)(OC(=[O]8)c1ccccc1)(OCCC)O9)c1ccccc1)([O]7CCC)=O)(OC(=[O]6)c1ccccc1)(OCCC)O5)c1ccccc1)([O]3CCC)=O)OCCC.OCCC.O
• Title of publication: Polynuclear vanadium complexes from thermal decomposition of [V3O(O2CPh)6(H2O)3]Cl.
• Authors of publication: Sañudo, E Carolina; Smith, Andrew A.; Mason, Pamela V.; Helliwell, Madeleine; Aromí, Guillem; Winpenny, Richard E. P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 16
• Pages of publication: 1981 - 1987
• a: 27.942 ± 0.01 Å
• b: 27.942 Å
• c: 25.627 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 20008 ± 8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No