Information card for entry 1553022

Structure parameters

• Formula: C41 H55 Cl Fe N3
• Calculated formula: C41 H55 Cl Fe N3
• SMILES: Cl[Fe](=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=C1N(C(CC1(C)C)(C)C)c1c(cccc1C(C)C)C(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: 9.3521 ± 0.0009 Å
• b: 23.226 ± 0.002 Å
• c: 17.0545 ± 0.0016 Å
• α: 90°
• β: 97.944 ± 0.002°
• γ: 90°
• Cell volume: 3668.9 ± 0.6 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 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: 0.0816
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No