Information card for entry 4065176

Structure parameters

• Formula: C31 H40 Br2 Fe N4
• Calculated formula: C31 H40 Br2 Fe N4
• SMILES: [Fe]1(Br)(Br)=C2N(C=CN2c2c(cccc2C(C)C)C(C)C)CN2C=1N(C=C2)c1c(cccc1C(C)C)C(C)C
• Title of publication: Synthesis, Structures, and Reactivity of Chelating Bis-N-Heterocyclic-Carbene Complexes of Iron(II)
• Authors of publication: Zlatogorsky, Sergey; Muryn, Christopher A.; Tuna, Floriana; Evans, David J.; Ingleson, Michael J.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 18
• Pages of publication: 4974
• a: 12.769 ± 0.005 Å
• b: 16.965 ± 0.005 Å
• c: 14.683 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3180.7 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0866
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1552
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No