Information card for entry 1508022

Structure parameters

• Chemical name: mu-5,6-dimethylbenzimidazolato-bis(2,6-bis[1,1-bis(2-pyridyl)ethyl]pyridine)divanadium(II) tris(hexafluorophosphate)
• Formula: C78 H79.5 F18 N15.5 O P3 V2
• Calculated formula: C78 H79.5 F18 N15.5 O P3 V2
• SMILES: [V]1234([n]5c(cccc5C(C)(c5[n]3cccc5)c3[n]4cccc3)C(C)(c3[n]1cccc3)c1[n]2cccc1)[n]1cn([V]2345[n]6c(cccc6C(C)(c6[n]4cccc6)c4[n]5cccc4)C(C)(c4[n]2cccc4)c2[n]3cccc2)c2c1cc(c(c2)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.N#CC.N#CC.N#CC.O(CC)CC
• 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: 13.8924 ± 0.0014 Å
• b: 38.601 ± 0.004 Å
• c: 15.8142 ± 0.0016 Å
• α: 90°
• β: 106.114 ± 0.002°
• γ: 90°
• Cell volume: 8147.3 ± 1.4 ų
• Cell temperature: 154 ± 2 K
• Ambient diffraction temperature: 154 ± 2 K
• Number of distinct elements: 7
• 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: 0.1267
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1583
• Weighted residual factors for all reflections included in the refinement: 0.1816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No