Information card for entry 4108254

Structure parameters

• Formula: C34 H38 Cl2 Fe N2 O4
• Calculated formula: C34 H38 Cl2 Fe N2 O4
• SMILES: C(#[O])[Fe]1234(C#[O])(=C5N(C(=O)C(=C([O-])N5c5c(cc(cc5C)C)C)C(C)(C)C)c5c(cc(cc5C)C)C)[cH]5[cH]1[cH]2[cH]3[cH]45.C(Cl)Cl
• Title of publication: A Stable Anionic N-Heterocyclic Carbene and Its Zwitterionic Complexes
• Authors of publication: Vincent César; Noël Lugan; Guy Lavigne
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 11286 - 11287
• a: 13.079 ± 0.003 Å
• b: 15.663 ± 0.003 Å
• c: 15.731 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3222.6 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• 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: 0.023
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.0594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No