Information card for entry 4107482

Structure parameters

• Chemical name: 1-Adamantyl-phenyltris(1-mesitylimidazol-2-ylidene)boratoiron(ii)
• Formula: C37.33 H46 B0.67 Fe0.67 N4.67 O0.67
• Calculated formula: C37.3333 H46 B0.666667 Fe0.666667 N4.66667 O0.666667
• 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: 12.8658 ± 0.0005 Å
• b: 14.168 ± 0.0005 Å
• c: 17.1575 ± 0.0006 Å
• α: 67.839 ± 0.002°
• β: 83.695 ± 0.002°
• γ: 74.14 ± 0.002°
• Cell volume: 2786.14 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.2147
• Weighted residual factors for all reflections included in the refinement: 0.23
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No