Information card for entry 1508023

Structure parameters

• Chemical name: mu-5,6-dimethylbenzImidazolato-bis(2,6-bis[1,1-bis(2-pyridyl)ethyl]pyridine)divanadium(II/III) tetrakis(hexafluorophosphate)
• Formula: C81 H84 F24 N17 O P4 V2
• Calculated formula: C81 H84 F24 N17 O P4 V2
• SMILES: c12cccc3C4(C)c5cccc[n]5[V]5([n]23)([n]2c(C1(C)c1cccc[n]51)cccc2)([n]1c4cccc1)n1c[n](c2c1cc(c(c2)C)C)[V]1234[n]5c(cccc5C(C)(c5cccc[n]35)c3cccc[n]43)C(C)(c3cccc[n]13)c1cccc[n]21.C(#N)C.C(#N)C.C(#N)C.C(#N)C.C(#N)C.C(C)OCC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[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: 23.4395 ± 0.001 Å
• b: 21.7426 ± 0.001 Å
• c: 17.4435 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8889.8 ± 0.7 ų
• Cell temperature: 151 ± 2 K
• Ambient diffraction temperature: 151 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No