Information card for entry 4104016

Structure parameters

• Formula: C25.5 H21.5 N6 Ni
• Calculated formula: C25.5 H21.5 N6 Ni
• Title of publication: Unusual Electronic Features and Reactivity of the Dipyridylazaallyl Ligand: Characterizations of (smif)2M [M = Fe, Co, Co+, Ni; smif = {(2-py)CH}2N] and [(TMS)2NFe]2(smif)2
• Authors of publication: Brenda A. Frazier; Peter T. Wolczanski; Emil B. Lobkovsky; Thomas R. Cundari
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 3428 - 3429
• a: 9.0129 ± 0.0008 Å
• b: 14.4774 ± 0.0012 Å
• c: 17.0517 ± 0.0014 Å
• α: 94.368 ± 0.003°
• β: 97.829 ± 0.003°
• γ: 97.521 ± 0.003°
• Cell volume: 2175.2 ± 0.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No