Information card for entry 7002683

Structure parameters

• Formula: C36 H42 Cl5 N6 O6 V3
• Calculated formula: C36 H42 Cl5 N6 O6 V3
• SMILES: [V]12([O]3[V]4567[O]([C@H]8CC([OH]4)C[C@@H]([O]17)C8)[V]1(Cl)(Cl)([O]6[C@@H]4CC([OH]5)C[C@H]3C4)[n]3c(cccc3)c3[n]1cccc3)(Cl)(Cl)[n]1c(cccc1)c1[n]2cccc1.[Cl-].N#CC.N#CC
• Title of publication: Tri-, tetra- and octa-metallic vanadium(III) clusters from new, simple starting materials: interplay of exchange and anisotropy effects
• Authors of publication: Tidmarsh, Ian S.; Batchelor, Luke J.; Scales, Emma; Laye, Rebecca H.; Sorace, Lorenzo; Caneschi, Andrea; Schnack, Jürgen; McInnes, Eric J. L.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 43
• Pages of publication: 9402 - 9409
• a: 22.4708 ± 0.0019 Å
• b: 14.8055 ± 0.0013 Å
• c: 12.4733 ± 0.0011 Å
• α: 90°
• β: 100.043 ± 0.007°
• γ: 90°
• Cell volume: 4086.2 ± 0.6 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: 0.0528
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No