Information card for entry 4079618

Structure parameters

• Formula: C33 H46 Cl2 Fe N4
• Calculated formula: C33 H46 Cl2 Fe N4
• SMILES: [Fe]1(Cl)(Cl)[N](=C(CN2C=1N(C=C2)C/C(=N/c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Synthesis and Characterization of a Bis(imino)-N-heterocyclic Carbene Analogue to Bis(imino)pyridine Iron Complexes
• Authors of publication: Kaplan, Hilan Z.; Li, Bo; Byers, Jeffery A.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 21
• Pages of publication: 7343
• a: 31.4145 ± 0.0011 Å
• b: 16.7828 ± 0.0005 Å
• c: 15.8496 ± 0.0005 Å
• α: 90°
• β: 97.13 ± 0.002°
• γ: 90°
• Cell volume: 8291.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1755
• Weighted residual factors for all reflections included in the refinement: 0.1956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No