Information card for entry 4107483

Structure parameters

• Chemical name: 1-Adamantylimido-phenyltris(1-mesitylimidazol-2-ylidene)boratoiron(iv) tetraphenylborate.
• Formula: C76 H79 B2 Fe N7
• Calculated formula: C76 H79 B2 Fe N7
• SMILES: [Fe]12(=C3N(C=CN3c3c(cc(cc3C)C)C)[B](N3C=1N(cc3)c1c(cc(cc1C)C)C)(N1C=2N(cc1)c1c(cc(cc1C)C)C)c1ccccc1)=NC12CC3CC(C1)CC(C2)C3.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 22.1839 ± 0.0007 Å
• b: 14.0327 ± 0.0004 Å
• c: 23.1256 ± 0.0007 Å
• α: 90°
• β: 114.901 ± 0.002°
• γ: 90°
• Cell volume: 6529.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0655
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No