Information card for entry 7007007

Structure parameters

• Formula: C28 H32 Fe N2 O
• Calculated formula: C28 H32 Fe N2 O
• SMILES: [Fe]1234(=C5N(C=CN5c5c(cc(cc5C)C)C)c5c(cc(cc5C)C)C)(C)([cH]5[cH]1[cH]2[cH]3[cH]45)C#[O]
• Title of publication: Migratory insertion in N-heterocyclic carbene-containing Fe carbonyl complexes: an experimental and theoretical study.
• Authors of publication: Llewellyn, Simon A.; Green, Malcolm L. H.; Green, Jennifer C.; Cowley, Andrew R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 21
• Pages of publication: 2535 - 2541
• a: 17.0569 ± 0.0002 Å
• b: 17.5875 ± 0.0002 Å
• c: 32.345 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9703.1 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for all reflections: 0.0807
• Weighted residual factors for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections included in the refinement: 0.0402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No