Information card for entry 1508019

Structure parameters

• Chemical name: 2,6-Bis[1,1-bis(2-pyridyl)ethyl]pyridine
• Formula: C29 H25 N5
• Calculated formula: C29 H25 N5
• SMILES: n1c(cccc1)C(c1nc(ccc1)C(c1ncccc1)(c1ncccc1)C)(c1ncccc1)C
• 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: 17.919 ± 0.004 Å
• b: 15.19 ± 0.004 Å
• c: 8.255 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2246.9 ± 0.9 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 K
• Number of distinct elements: 3
• Space group number: 41
• Hermann-Mauguin space group symbol: A b a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 0.838
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No