Information card for entry 1542280

Structure parameters

• Formula: C10 H16 N6 Na O6 V
• Calculated formula: C10 H16 N6 Na O6 V
• SMILES: C12=[N]3C(CCC1)=NO[V]143([N]3=C(N=[O]4)CCCC3=NO1)[O]=N2.[Na+].O.O
• Title of publication: Structural and spectroscopic studies of a rare non-oxido V(v) complex crystallized from aqueous solution
• Authors of publication: Leggett, C. J.; Parker, B. F.; Teat, S. J.; Zhang, Z.; Dau, P. D.; Lukens, W. W.; Peterson, S. M.; Cardenas, A. J. P.; Warner, M. G.; Gibson, J. K.; Arnold, J.; Rao, L.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 4
• Pages of publication: 2775
• a: 7.9375 ± 0.0003 Å
• b: 8.7365 ± 0.0004 Å
• c: 12.1972 ± 0.0005 Å
• α: 102.684 ± 0.002°
• β: 107.187 ± 0.002°
• γ: 103.796 ± 0.002°
• Cell volume: 745.41 ± 0.06 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: 0.0301
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No