Information card for entry 4107481

Structure parameters

• Chemical name: Cyclooctenephenyltris-(1-mesity-imidazol-2-ylidene)boratoiron(i)
• Formula: C50 H58 B Fe N6
• Calculated formula: C50 H58 B Fe N6
• SMILES: [Fe]123(=C4N([B](N5C=1N(C=C5)c1c(cc(cc1C)C)C)(N1C=2N(C=C1)c1c(cc(cc1C)C)C)c1ccccc1)C=CN4c1c(cc(cc1C)C)C)[CH]1=[CH]3CCCCCC1
• 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: 11.0815 ± 0.0009 Å
• b: 13.1645 ± 0.001 Å
• c: 15.5303 ± 0.0012 Å
• α: 96.39 ± 0.004°
• β: 93.355 ± 0.004°
• γ: 97.093 ± 0.004°
• Cell volume: 2228.3 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No