Information card for entry 7011919

Structure parameters

• Formula: C28 H36 N2 Na O12 V2
• Calculated formula: C28 H36 N2 Na O12 V2
• SMILES: O([V]12([N]([C@H](C(=O)O1)[C@H](CC)C)=Cc1c(O2)cc(OC)cc1)=O)[V]12([N]([C@H](C(=O)O1)[C@H](CC)C)=Cc1c(O2)cc(OC)cc1)=O.O.[Na+]
• Title of publication: Molecular modelling studies of N-salicylideneamino acidato complexes of oxovanadium(iv). Molecular and crystal structure of a new dinuclear LOVIV‒O‒VVOL mixed valence complex
• Authors of publication: Costa Pessoa, João; Calhorda, Maria J.; Cavaco, Isabel; Correia, Isabel; Duarte, M. Teresa; Felix, Vitor; Henriques, R.T.; Piedade, Maria F. M.; Tomaz, Isabel
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 23
• Pages of publication: 4407
• a: 13.518 ± 0.005 Å
• b: 6.425 ± 0.003 Å
• c: 18.913 ± 0.003 Å
• α: 90°
• β: 106.523 ± 0.002°
• γ: 90°
• Cell volume: 1574.8 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No