Information card for entry 1553021

Structure parameters

• Formula: C42 H48 Cl Fe N4
• Calculated formula: C42 H48 Cl Fe N4
• SMILES: [Fe](Cl)(=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Two- and three-coordinate formal iron(i) compounds featuring monodentate aminocarbene ligands
• Authors of publication: Mo, Zhenbo; Ouyang, Zhenwu; Wang, Lei; Fillman, Kathlyn L.; Neidig, Michael L.; Deng, Liang
• Journal of publication: Org. Chem. Front.
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 9
• Pages of publication: 1040
• a: 10.723 ± 0.008 Å
• b: 13.108 ± 0.009 Å
• c: 13.974 ± 0.011 Å
• α: 90°
• β: 100.869 ± 0.008°
• γ: 90°
• Cell volume: 1929 ± 2 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0895
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.154
• Weighted residual factors for all reflections included in the refinement: 0.1777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No