Information card for entry 2236828

Structure parameters

• Chemical name: Tricarbonylbis(1,3-diisopropyl-4,5-dimethylimidazol-2-ylidene)iron
• Formula: C25 H40 Fe N4 O3
• Calculated formula: C25 H40 Fe N4 O3
• SMILES: [Fe](C#[O])(C#[O])(C#[O])(=C1N(C(C)C)C(C)=C(N1C(C)C)C)=C1N(C(C)C)C(C)=C(N1C(C)C)C
• Title of publication: Tricarbonylbis(1,3-diisopropyl-4,5-dimethylimidazol-2-ylidene)iron
• Authors of publication: Ahmida, Aziza; Flörke, Ulrich; Henkel, Gerald
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: m1556
• a: 11.5913 ± 0.0005 Å
• b: 12.7572 ± 0.0005 Å
• c: 17.797 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2631.69 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0363
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes