Information card for entry 4108178

Structure parameters

• Formula: C29 H41 B Fe N8
• Calculated formula: C29 H41 B Fe N8
• SMILES: [Fe]12(=C3N([B](c4ccccc4)(N4C=CN(C=14)C(C)(C)C)N1C=CN(C=21)C(C)(C)C)C=CN3C(C)(C)C)#N.N#CC
• Title of publication: Structural and Spectroscopic Characterization of an Electrophilic Iron Nitrido Complex
• Authors of publication: Jeremiah J. Scepaniak; Meita D. Fulton; Ranko P. Bontchev; Eileen N. Duesler; Martin L. Kirk; Jeremy M. Smith
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 10515 - 10517
• a: 18.1318 ± 0.0006 Å
• b: 18.1789 ± 0.0006 Å
• c: 18.3767 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6057.3 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0632
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1108
• 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: No
• Has Fobs: No