Information card for entry 4107480

Structure parameters

• Chemical name: Phenyltris(1-mesityl-imidazol-2-ylidene)boratoiron(ii) chloride
• Formula: C16.73 H18.91 B0.36 Cl0.36 Fe0.36 N2.18 O0.36
• Calculated formula: C16.7273 H18.9091 B0.363636 Cl0.363636 Fe0.363636 N2.18182 O0.363636
• Title of publication: Thermodynamics of Hydrogen Atom Transfer to a High-Valent Iron Imido Complex
• Authors of publication: Ismael Nieto; Feizhi Ding; Ranko P. Bontchev; Haobin Wang; Jeremy M. Smith
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 2716 - 2717
• a: 12.0086 ± 0.0004 Å
• b: 15.2553 ± 0.0005 Å
• c: 27.7796 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 68.174 ± 0.002°
• Cell volume: 4724.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 1 21/n
• Hall space group symbol: -P 2n
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.2159
• Weighted residual factors for all reflections included in the refinement: 0.2299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No