Information card for entry 7111012

Structure parameters

• Formula: C22 H40 Cl2 Fe N4
• Calculated formula: C22 H40 Cl2 Fe N4
• SMILES: [Fe](Cl)(Cl)(=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: Highly active iron imidazolylidene catalysts for atom transfer radical polymerization
• Authors of publication: Louie, Janis; Grubbs, Robert H.
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 16
• Pages of publication: 1479
• a: 11.2022 ± 0.0008 Å
• b: 14.7746 ± 0.001 Å
• c: 15.119 ± 0.0011 Å
• α: 90°
• β: 90.155 ± 0.001°
• γ: 90°
• Cell volume: 2502.3 ± 0.3 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.0397
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.547
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No