Information card for entry 4108177

Structure parameters

• Chemical name: phenyltris-(1-tert-butyl-imidazol-2-ylidene)boratoiron(ii)chloride
• Formula: C27 H38 B Cl Fe N6
• Calculated formula: C27 H38 B Cl Fe N6
• 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: 9.7017 ± 0.0005 Å
• b: 17.8773 ± 0.0011 Å
• c: 16.4921 ± 0.0009 Å
• α: 90°
• β: 92.371 ± 0.002°
• γ: 90°
• Cell volume: 2857.9 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.193
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No