Information card for entry 1508020

Structure parameters

• Chemical name: Acetonitrilo(2,6-bis[1,1-bis(2-pyridyl)ethyl]pyridine) vanadium(II) bis(hexafluorophosphate)
• Formula: C31 H28 F12 N6 O0 P2 V
• Calculated formula: C31 H28 F12 N6 P2 V
• SMILES: [V]1234([n]5c(cccc5C(C)(c5[n]3cccc5)c3[n]4cccc3)C(C)(c3[n]1cccc3)c1[n]2cccc1)[N]#CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: High-spin ground states via electron delocalization in mixed-valence imidazolate-bridged divanadium complexes.
• Authors of publication: Bechlars, Bettina; D'Alessandro, Deanna M; Jenkins, David M.; Iavarone, Anthony T.; Glover, Starla D.; Kubiak, Clifford P.; Long, Jeffrey R.
• Journal of publication: Nature chemistry
• Year of publication: 2010
• Journal volume: 2
• Journal issue: 5
• Pages of publication: 362 - 368
• a: 11.55 ± 0.004 Å
• b: 12.579 ± 0.005 Å
• c: 13.191 ± 0.005 Å
• α: 110.056 ± 0.005°
• β: 108.607 ± 0.006°
• γ: 90.638 ± 0.006°
• Cell volume: 1690.4 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1399
• Residual factor for significantly intense reflections: 0.0837
• Weighted residual factors for significantly intense reflections: 0.176
• Weighted residual factors for all reflections included in the refinement: 0.2126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No