Information card for entry 4303826

Structure parameters

• Formula: C23 H26 Br Fe N3
• Calculated formula: C23 H26 Br Fe N3
• Title of publication: Aryl-Containing Chelates and Amine Debenzylation to Afford 1,3-Di-2-pyridyl-2-azaallyl (smif): Structures of {κ-C,N,Npy2-(2-pyridylmethyl)2N(CH2(4-tBu-phenyl-2-yl))}FeBr and (smif)CrN(TMS)2
• Authors of publication: Brenda A. Frazier; Peter T. Wolczanski; Emil B. Lobkovsky
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 11576 - 11585
• a: 13.0576 ± 0.0012 Å
• b: 16.9655 ± 0.0011 Å
• c: 20.0495 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4441.5 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1101
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No