Information card for entry 4122372

Structure parameters

• Formula: C40 H62 Cl2 Fe N2
• Calculated formula: C40 H62 Cl2 Fe N2
• SMILES: [Fe](Cl)(Cl)(=C1N(C(CC1(C)C)(C)C)c1c(cccc1C(C)C)C(C)C)=C1N(C(CC1(C)C)(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Electronic Structure and Slow Magnetic Relaxation of Low-Coordinate Cyclic Alkyl(amino) Carbene Stabilized Iron(I) Complexes.
• Authors of publication: Samuel, Prinson P.; Mondal, Kartik Chandra; Amin Sk, Nurul; Roesky, Herbert W.; Carl, Elena; Neufeld, Roman; Stalke, Dietmar; Demeshko, Serhiy; Meyer, Franc; Ungur, Liviu; Chibotaru, Liviu F.; Christian, Jonathan; Ramachandran, Vasanth; van Tol, Johan; Dalal, Naresh S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 34
• Pages of publication: 11964
• a: 13.173 ± 0.002 Å
• b: 17.403 ± 0.002 Å
• c: 17.237 ± 0.002 Å
• α: 90°
• β: 108.58 ± 0.02°
• γ: 90°
• Cell volume: 3745.6 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No